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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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/R1263-c984668d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R1263-c984668d/inputs/seq.fa: 1 curr_seq: _GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCGUGACUGGCGAACAGGUGGGAAACCACCGGGGAGCGACCCUUGCCGCCCGCCUGGGCAA 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 64 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: 325 n_atoms_counter: 325 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 64.000000 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: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -260.586495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.586495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586495 (E_RNA) where: Base-Base interactions energy: -11.181 where: short stacking energy: -11.181 Base-Backbone interact. energy: -0.000 local terms energy: -249.405886 where: bonds (distance) C4'-P energy: -62.181 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -394.485676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.485676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.485676 (E_RNA) where: Base-Base interactions energy: -194.958 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.307 local terms energy: -199.220632 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -373.386277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.386277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.386277 (E_RNA) where: Base-Base interactions energy: -183.912 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.445 local terms energy: -189.029270 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -40.051 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -359.314751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.314751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.314751 (E_RNA) where: Base-Base interactions energy: -194.229 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.673 local terms energy: -164.413061 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -302.496272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.496272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.496272 (E_RNA) where: Base-Base interactions energy: -135.395 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.227 local terms energy: -166.874835 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -314.550957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.550957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.550957 (E_RNA) where: Base-Base interactions energy: -154.297 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.583 local terms energy: -159.671115 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -305.613073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.613073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.613073 (E_RNA) where: Base-Base interactions energy: -159.857 where: short stacking energy: -90.870 Base-Backbone interact. energy: -0.222 local terms energy: -145.534558 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -273.725241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.725241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.725241 (E_RNA) where: Base-Base interactions energy: -135.060 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.631 local terms energy: -138.034388 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -262.583191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.583191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.583191 (E_RNA) where: Base-Base interactions energy: -17.816 where: short stacking energy: -17.816 Base-Backbone interact. energy: -0.000 local terms energy: -244.766735 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -262.880630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.880630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.880630 (E_RNA) where: Base-Base interactions energy: -18.138 where: short stacking energy: -18.138 Base-Backbone interact. energy: -0.000 local terms energy: -244.742732 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -263.175832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.175832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.175832 (E_RNA) where: Base-Base interactions energy: -18.137 where: short stacking energy: -18.137 Base-Backbone interact. energy: -0.000 local terms energy: -245.038329 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -53.351 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -462.897982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.897982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.897982 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.774 local terms energy: -194.854224 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -427.022272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.022272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.022272 (E_RNA) where: Base-Base interactions energy: -238.973 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.398 local terms energy: -187.650704 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -34.366 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -355.478584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.478584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.478584 (E_RNA) where: Base-Base interactions energy: -183.174 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.582 local terms energy: -171.722693 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -27.270 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: 3 Temperature: 1.050000 Total energy: -333.724470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.724470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.724470 (E_RNA) where: Base-Base interactions energy: -167.364 where: short stacking energy: -135.461 Base-Backbone interact. energy: -1.353 local terms energy: -165.007947 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -34.134 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -333.586406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.586406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586406 (E_RNA) where: Base-Base interactions energy: -171.345 where: short stacking energy: -133.264 Base-Backbone interact. energy: 0.988 local terms energy: -163.229481 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -35.169 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -287.028460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.028460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.028460 (E_RNA) where: Base-Base interactions energy: -141.943 where: short stacking energy: -94.627 Base-Backbone interact. energy: -1.435 local terms energy: -143.649941 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -8.359 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -275.365642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.365642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.365642 (E_RNA) where: Base-Base interactions energy: -159.226 where: short stacking energy: -99.855 Base-Backbone interact. energy: 0.097 local terms energy: -116.237324 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: 5.854 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -318.053726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.053726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.053726 (E_RNA) where: Base-Base interactions energy: -194.123 where: short stacking energy: -99.635 Base-Backbone interact. energy: 2.622 local terms energy: -126.553051 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -5.960 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: 3 Temperature: 1.300000 Total energy: -219.059087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.059087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.059087 (E_RNA) where: Base-Base interactions energy: -79.910 where: short stacking energy: -73.746 Base-Backbone interact. energy: 0.685 local terms energy: -139.834052 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -198.318096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.318096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.318096 (E_RNA) where: Base-Base interactions energy: -79.049 where: short stacking energy: -56.461 Base-Backbone interact. energy: -0.999 local terms energy: -118.270433 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: 2.920 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -528.323143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.323143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.323143 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.685 local terms energy: -210.213980 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -36.563 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -463.026082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.026082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.026082 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.250 local terms energy: -203.657961 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -365.164317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.164317 (E_RNA) where: Base-Base interactions energy: -191.290 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.413 local terms energy: -173.460932 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -26.631 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -365.613367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.613367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.613367 (E_RNA) where: Base-Base interactions energy: -213.274 where: short stacking energy: -123.493 Base-Backbone interact. energy: 1.399 local terms energy: -153.738276 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -362.937332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.937332 (E_RNA) where: Base-Base interactions energy: -202.660 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.310 local terms energy: -159.967716 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -313.387341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.387341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.387341 (E_RNA) where: Base-Base interactions energy: -149.464 where: short stacking energy: -122.596 Base-Backbone interact. energy: 5.486 local terms energy: -169.409598 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -388.670180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.670180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.670180 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -106.456 Base-Backbone interact. energy: -0.827 local terms energy: -163.160096 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -287.506308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.506308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.506308 (E_RNA) where: Base-Base interactions energy: -157.326 where: short stacking energy: -78.578 Base-Backbone interact. energy: -2.644 local terms energy: -127.536847 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: 5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -204.452575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.452575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.452575 (E_RNA) where: Base-Base interactions energy: -84.054 where: short stacking energy: -74.687 Base-Backbone interact. energy: 0.096 local terms energy: -120.494983 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: 5.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -203.673625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.673625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.673625 (E_RNA) where: Base-Base interactions energy: -95.744 where: short stacking energy: -68.944 Base-Backbone interact. energy: 1.827 local terms energy: -109.756519 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -569.035794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.035794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035794 (E_RNA) where: Base-Base interactions energy: -360.016 where: short stacking energy: -185.289 Base-Backbone interact. energy: -0.501 local terms energy: -208.518928 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -535.511865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511865 (E_RNA) where: Base-Base interactions energy: -336.474 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.283 local terms energy: -198.754555 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -466.982070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.982070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.982070 (E_RNA) where: Base-Base interactions energy: -294.972 where: short stacking energy: -164.645 Base-Backbone interact. energy: -1.734 local terms energy: -170.276142 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -400.553203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.553203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.553203 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.359 local terms energy: -172.902170 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -406.041342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.041342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.041342 (E_RNA) where: Base-Base interactions energy: -235.157 where: short stacking energy: -142.150 Base-Backbone interact. energy: 0.307 local terms energy: -171.191085 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -479.866799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.866799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.866799 (E_RNA) where: Base-Base interactions energy: -308.979 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.954 local terms energy: -169.933622 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -337.755069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.755069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.755069 (E_RNA) where: Base-Base interactions energy: -209.836 where: short stacking energy: -95.371 Base-Backbone interact. energy: 0.451 local terms energy: -128.369895 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -261.977519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.977519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.977519 (E_RNA) where: Base-Base interactions energy: -138.764 where: short stacking energy: -90.760 Base-Backbone interact. energy: -2.841 local terms energy: -120.372649 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -235.226580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.226580 (E_RNA) where: Base-Base interactions energy: -102.518 where: short stacking energy: -84.539 Base-Backbone interact. energy: -0.945 local terms energy: -131.763317 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -182.264541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.264541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.264541 (E_RNA) where: Base-Base interactions energy: -67.881 where: short stacking energy: -58.289 Base-Backbone interact. energy: -1.373 local terms energy: -113.011247 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -609.177925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.177925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.177925 (E_RNA) where: Base-Base interactions energy: -397.411 where: short stacking energy: -217.453 Base-Backbone interact. energy: -0.721 local terms energy: -211.046539 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -561.300157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300157 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -196.116 Base-Backbone interact. energy: -2.842 local terms energy: -199.237005 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -468.203225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.203225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.203225 (E_RNA) where: Base-Base interactions energy: -288.121 where: short stacking energy: -142.761 Base-Backbone interact. energy: -1.039 local terms energy: -179.043887 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -420.222879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.222879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.222879 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -128.063 Base-Backbone interact. energy: -1.444 local terms energy: -168.216104 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -516.238766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.238766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.238766 (E_RNA) where: Base-Base interactions energy: -340.078 where: short stacking energy: -159.189 Base-Backbone interact. energy: -1.322 local terms energy: -174.838264 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -37.297 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -402.949667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.949667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.949667 (E_RNA) where: Base-Base interactions energy: -232.309 where: short stacking energy: -135.639 Base-Backbone interact. energy: -0.348 local terms energy: -170.292935 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -372.022163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.022163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.022163 (E_RNA) where: Base-Base interactions energy: -212.510 where: short stacking energy: -118.381 Base-Backbone interact. energy: -1.192 local terms energy: -158.320388 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -236.451168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.451168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.451168 (E_RNA) where: Base-Base interactions energy: -97.157 where: short stacking energy: -81.329 Base-Backbone interact. energy: -1.257 local terms energy: -138.037504 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -221.806596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.806596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.806596 (E_RNA) where: Base-Base interactions energy: -100.833 where: short stacking energy: -75.580 Base-Backbone interact. energy: 5.500 local terms energy: -126.473214 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -197.969649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.969649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.969649 (E_RNA) where: Base-Base interactions energy: -70.235 where: short stacking energy: -50.992 Base-Backbone interact. energy: -1.842 local terms energy: -125.892510 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -37.517 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: 11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -570.162396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162396 (E_RNA) where: Base-Base interactions energy: -361.826 where: short stacking energy: -192.200 Base-Backbone interact. energy: -0.747 local terms energy: -207.589424 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -545.935627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.935627 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -178.309 Base-Backbone interact. energy: -2.081 local terms energy: -200.471325 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -40.123 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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -481.621093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.621093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.621093 (E_RNA) where: Base-Base interactions energy: -310.072 where: short stacking energy: -144.345 Base-Backbone interact. energy: -1.023 local terms energy: -170.525882 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -34.508 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: 7 Temperature: 1.050000 Total energy: -567.552355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.552355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552355 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -179.941 Base-Backbone interact. energy: -1.258 local terms energy: -190.399917 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -427.938091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.938091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.938091 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.802 local terms energy: -175.253448 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -410.135788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.135788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.135788 (E_RNA) where: Base-Base interactions energy: -258.719 where: short stacking energy: -111.144 Base-Backbone interact. energy: -1.249 local terms energy: -150.168280 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -368.723273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.723273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.723273 (E_RNA) where: Base-Base interactions energy: -235.799 where: short stacking energy: -107.707 Base-Backbone interact. energy: -2.244 local terms energy: -130.680371 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -242.113549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.113549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.113549 (E_RNA) where: Base-Base interactions energy: -119.458 where: short stacking energy: -73.562 Base-Backbone interact. energy: 2.930 local terms energy: -125.585046 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: 4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -261.682721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.682721 (E_RNA) where: Base-Base interactions energy: -145.482 where: short stacking energy: -85.061 Base-Backbone interact. energy: 0.994 local terms energy: -117.194344 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -8.156 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -275.075851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.075851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.075851 (E_RNA) where: Base-Base interactions energy: -134.712 where: short stacking energy: -83.268 Base-Backbone interact. energy: 0.748 local terms energy: -141.112023 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: 2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -603.043225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043225 (E_RNA) where: Base-Base interactions energy: -385.494 where: short stacking energy: -201.642 Base-Backbone interact. energy: -1.292 local terms energy: -216.257557 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -49.428 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: -527.625985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.625985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625985 (E_RNA) where: Base-Base interactions energy: -336.496 where: short stacking energy: -170.638 Base-Backbone interact. energy: 0.136 local terms energy: -191.266477 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -38.150 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -609.736590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736590 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -179.540 Base-Backbone interact. energy: 0.183 local terms energy: -198.688614 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -45.252 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -489.311853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.311853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.311853 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -152.149 Base-Backbone interact. energy: 1.170 local terms energy: -186.442038 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -420.812079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.812079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.812079 (E_RNA) where: Base-Base interactions energy: -266.668 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.824 local terms energy: -153.320462 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -388.241878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.241878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.241878 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -131.474 Base-Backbone interact. energy: -0.400 local terms energy: -154.641060 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -22.548 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: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -335.613097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.613097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.613097 (E_RNA) where: Base-Base interactions energy: -189.390 where: short stacking energy: -85.671 Base-Backbone interact. energy: -1.238 local terms energy: -144.985069 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -272.071436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.071436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.071436 (E_RNA) where: Base-Base interactions energy: -131.267 where: short stacking energy: -87.175 Base-Backbone interact. energy: -0.996 local terms energy: -139.807847 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -7.441 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -289.970317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.970317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.970317 (E_RNA) where: Base-Base interactions energy: -154.512 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.751 local terms energy: -134.706400 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -242.325251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.325251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.325251 (E_RNA) where: Base-Base interactions energy: -129.824 where: short stacking energy: -73.633 Base-Backbone interact. energy: -0.987 local terms energy: -111.514296 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: 1.257 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -593.048177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048177 (E_RNA) where: Base-Base interactions energy: -379.516 where: short stacking energy: -181.343 Base-Backbone interact. energy: -0.740 local terms energy: -212.792864 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -48.543 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: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -644.703773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.703773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.703773 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -189.710 Base-Backbone interact. energy: -0.800 local terms energy: -198.481878 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -547.901749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.901749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901749 (E_RNA) where: Base-Base interactions energy: -346.423 where: short stacking energy: -165.960 Base-Backbone interact. energy: -1.004 local terms energy: -200.475646 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -40.605 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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -491.613134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.613134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.613134 (E_RNA) where: Base-Base interactions energy: -312.773 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.273 local terms energy: -178.566807 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -431.880664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.880664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.880664 (E_RNA) where: Base-Base interactions energy: -264.019 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.747 local terms energy: -167.114777 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -380.060278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.060278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.060278 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -131.912 Base-Backbone interact. energy: -3.185 local terms energy: -155.876918 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -380.743770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.743770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.743770 (E_RNA) where: Base-Base interactions energy: -225.796 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.316 local terms energy: -154.631284 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -340.657032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.657032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.657032 (E_RNA) where: Base-Base interactions energy: -197.573 where: short stacking energy: -112.452 Base-Backbone interact. energy: 1.368 local terms energy: -144.452347 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -15.527 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: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -271.878705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.878705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.878705 (E_RNA) where: Base-Base interactions energy: -149.554 where: short stacking energy: -84.808 Base-Backbone interact. energy: -1.357 local terms energy: -120.968357 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -231.645029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.645029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.645029 (E_RNA) where: Base-Base interactions energy: -114.298 where: short stacking energy: -73.935 Base-Backbone interact. energy: 0.752 local terms energy: -118.098681 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: 6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -683.182590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.182590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.182590 (E_RNA) where: Base-Base interactions energy: -470.618 where: short stacking energy: -198.996 Base-Backbone interact. energy: -1.737 local terms energy: -210.827818 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -46.921 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: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -553.722282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.722282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.722282 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -188.878 Base-Backbone interact. energy: -1.529 local terms energy: -197.698943 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -39.873 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -55.708 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -545.013702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.013702 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -176.553 Base-Backbone interact. energy: -4.629 local terms energy: -184.588745 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -512.691093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.691093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.691093 (E_RNA) where: Base-Base interactions energy: -329.786 where: short stacking energy: -171.930 Base-Backbone interact. energy: 0.451 local terms energy: -183.356344 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -45.480 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -454.274783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.274783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274783 (E_RNA) where: Base-Base interactions energy: -293.896 where: short stacking energy: -145.462 Base-Backbone interact. energy: -0.792 local terms energy: -159.587483 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -410.627491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.627491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.627491 (E_RNA) where: Base-Base interactions energy: -256.206 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.286 local terms energy: -154.135855 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -369.372401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.372401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.372401 (E_RNA) where: Base-Base interactions energy: -233.647 where: short stacking energy: -98.144 Base-Backbone interact. energy: 0.806 local terms energy: -136.531894 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -11.241 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: 10 Temperature: 1.250000 Total energy: -303.426976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.426976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.426976 (E_RNA) where: Base-Base interactions energy: -169.470 where: short stacking energy: -86.619 Base-Backbone interact. energy: -1.075 local terms energy: -132.882247 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -320.334987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.334987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.334987 (E_RNA) where: Base-Base interactions energy: -189.445 where: short stacking energy: -88.042 Base-Backbone interact. energy: -1.167 local terms energy: -129.722928 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -272.411020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.411020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.411020 (E_RNA) where: Base-Base interactions energy: -147.244 where: short stacking energy: -94.819 Base-Backbone interact. energy: 0.752 local terms energy: -125.918620 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -689.775346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.775346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.775346 (E_RNA) where: Base-Base interactions energy: -476.949 where: short stacking energy: -202.102 Base-Backbone interact. energy: -0.277 local terms energy: -212.549773 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -52.294 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -590.819525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819525 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -198.549 Base-Backbone interact. energy: -1.407 local terms energy: -200.075016 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -51.464 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -520.880655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.880655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.880655 (E_RNA) where: Base-Base interactions energy: -341.602 where: short stacking energy: -157.848 Base-Backbone interact. energy: 1.310 local terms energy: -180.589294 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -37.057 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: 11 Temperature: 1.050000 Total energy: -537.682417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.682417 (E_RNA) where: Base-Base interactions energy: -347.507 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.790 local terms energy: -189.385519 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -452.341349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.341349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.341349 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -144.862 Base-Backbone interact. energy: 4.544 local terms energy: -166.773786 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -437.945904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.945904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.945904 (E_RNA) where: Base-Base interactions energy: -272.333 where: short stacking energy: -131.833 Base-Backbone interact. energy: 0.040 local terms energy: -165.652524 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -367.578440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.578440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.578440 (E_RNA) where: Base-Base interactions energy: -212.135 where: short stacking energy: -134.342 Base-Backbone interact. energy: 0.726 local terms energy: -156.169561 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -304.204176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.204176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.204176 (E_RNA) where: Base-Base interactions energy: -151.206 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.562 local terms energy: -152.435755 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -289.524906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.524906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.524906 (E_RNA) where: Base-Base interactions energy: -152.110 where: short stacking energy: -94.586 Base-Backbone interact. energy: -1.821 local terms energy: -135.593894 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -300.741631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.741631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.741631 (E_RNA) where: Base-Base interactions energy: -164.465 where: short stacking energy: -96.693 Base-Backbone interact. energy: -1.138 local terms energy: -135.137938 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -686.364550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.364550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.364550 (E_RNA) where: Base-Base interactions energy: -477.988 where: short stacking energy: -206.984 Base-Backbone interact. energy: -0.913 local terms energy: -207.463675 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -587.634194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.634194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634194 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -208.325 Base-Backbone interact. energy: -1.774 local terms energy: -193.979604 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -46.711 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: 12 Temperature: 1.000000 Total energy: -585.234683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234683 (E_RNA) where: Base-Base interactions energy: -401.716 where: short stacking energy: -182.328 Base-Backbone interact. energy: 1.441 local terms energy: -184.960467 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -43.562 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -493.182632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.182632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.182632 (E_RNA) where: Base-Base interactions energy: -328.877 where: short stacking energy: -170.767 Base-Backbone interact. energy: -2.198 local terms energy: -162.107763 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -449.828774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.828774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.828774 (E_RNA) where: Base-Base interactions energy: -271.943 where: short stacking energy: -129.505 Base-Backbone interact. energy: 0.599 local terms energy: -178.484415 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -388.925540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.925540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.925540 (E_RNA) where: Base-Base interactions energy: -230.021 where: short stacking energy: -112.762 Base-Backbone interact. energy: -1.728 local terms energy: -157.176430 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -384.986838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.986838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.986838 (E_RNA) where: Base-Base interactions energy: -228.484 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.494 local terms energy: -156.008858 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -328.150532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.150532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.150532 (E_RNA) where: Base-Base interactions energy: -189.349 where: short stacking energy: -98.663 Base-Backbone interact. energy: 0.346 local terms energy: -139.147993 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -326.870347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.870347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.870347 (E_RNA) where: Base-Base interactions energy: -184.692 where: short stacking energy: -92.364 Base-Backbone interact. energy: -1.589 local terms energy: -140.589531 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -294.433830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.433830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.433830 (E_RNA) where: Base-Base interactions energy: -172.361 where: short stacking energy: -94.062 Base-Backbone interact. energy: -0.255 local terms energy: -121.817876 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -694.172378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.172378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.172378 (E_RNA) where: Base-Base interactions energy: -484.663 where: short stacking energy: -202.509 Base-Backbone interact. energy: 1.361 local terms energy: -210.870918 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -31.023 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -608.769988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.769988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.769988 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -186.664 Base-Backbone interact. energy: -2.633 local terms energy: -212.433452 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -572.164008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.164008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164008 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -178.326 Base-Backbone interact. energy: 2.462 local terms energy: -202.956740 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -520.700239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.700239 (E_RNA) where: Base-Base interactions energy: -350.622 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.346 local terms energy: -169.732681 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -38.004 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -485.739821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.739821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.739821 (E_RNA) where: Base-Base interactions energy: -308.642 where: short stacking energy: -152.672 Base-Backbone interact. energy: -1.218 local terms energy: -175.879068 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -374.385557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.385557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.385557 (E_RNA) where: Base-Base interactions energy: -215.567 where: short stacking energy: -117.050 Base-Backbone interact. energy: 0.251 local terms energy: -159.069991 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -363.000691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.000691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.000691 (E_RNA) where: Base-Base interactions energy: -217.495 where: short stacking energy: -109.784 Base-Backbone interact. energy: 0.667 local terms energy: -146.172118 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -16.486 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -309.350193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.350193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350193 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -86.088 Base-Backbone interact. energy: -1.088 local terms energy: -128.080933 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -372.580713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.580713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.580713 (E_RNA) where: Base-Base interactions energy: -228.318 where: short stacking energy: -127.532 Base-Backbone interact. energy: -2.365 local terms energy: -141.897453 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -23.997 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -280.516519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.516519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.516519 (E_RNA) where: Base-Base interactions energy: -160.886 where: short stacking energy: -78.115 Base-Backbone interact. energy: -0.167 local terms energy: -119.463939 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -13.164 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: 14 Temperature: 0.900000 Total energy: -691.053082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.053082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.053082 (E_RNA) where: Base-Base interactions energy: -474.124 where: short stacking energy: -225.758 Base-Backbone interact. energy: 0.381 local terms energy: -217.309544 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -60.243 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -600.712615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712615 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -195.655 Base-Backbone interact. energy: -1.663 local terms energy: -203.509948 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -47.446 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -577.812464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812464 (E_RNA) where: Base-Base interactions energy: -371.256 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.105 local terms energy: -206.451223 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -528.612756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.612756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.612756 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -158.519 Base-Backbone interact. energy: 0.039 local terms energy: -165.937789 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -459.177392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.177392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.177392 (E_RNA) where: Base-Base interactions energy: -284.514 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.940 local terms energy: -173.723495 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -462.564136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.564136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.564136 (E_RNA) where: Base-Base interactions energy: -284.247 where: short stacking energy: -143.770 Base-Backbone interact. energy: -1.106 local terms energy: -177.210678 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -33.473 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -382.573409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.573409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.573409 (E_RNA) where: Base-Base interactions energy: -234.057 where: short stacking energy: -118.486 Base-Backbone interact. energy: -1.881 local terms energy: -146.635463 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -13.595 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: 14 Temperature: 1.250000 Total energy: -356.834197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.834197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.834197 (E_RNA) where: Base-Base interactions energy: -226.071 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.468 local terms energy: -130.294728 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.780 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -350.052729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.052729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.052729 (E_RNA) where: Base-Base interactions energy: -188.245 where: short stacking energy: -100.208 Base-Backbone interact. energy: -1.618 local terms energy: -160.189533 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -326.211461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.211461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.211461 (E_RNA) where: Base-Base interactions energy: -202.931 where: short stacking energy: -103.312 Base-Backbone interact. energy: 1.786 local terms energy: -125.066636 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -678.233377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.233377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.233377 (E_RNA) where: Base-Base interactions energy: -465.812 where: short stacking energy: -227.915 Base-Backbone interact. energy: 0.334 local terms energy: -212.755018 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -60.413 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: 15 Temperature: 0.950000 Total energy: -629.962491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.962491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.962491 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -189.527 Base-Backbone interact. energy: -0.461 local terms energy: -213.788025 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -51.697 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: 15 Temperature: 1.000000 Total energy: -573.224175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.224175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224175 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -168.830 Base-Backbone interact. energy: -1.917 local terms energy: -191.999756 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -544.695808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.695808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695808 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.351 local terms energy: -171.464037 where: bonds (distance) C4'-P energy: -34.910 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -429.787039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.787039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.787039 (E_RNA) where: Base-Base interactions energy: -270.534 where: short stacking energy: -136.840 Base-Backbone interact. energy: -2.267 local terms energy: -156.986175 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -37.726 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -25.778 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: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -488.801140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.801140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.801140 (E_RNA) where: Base-Base interactions energy: -302.601 where: short stacking energy: -134.595 Base-Backbone interact. energy: -0.384 local terms energy: -185.815476 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -389.210031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.210031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.210031 (E_RNA) where: Base-Base interactions energy: -250.482 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.330 local terms energy: -138.397766 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -362.745279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745279 (E_RNA) where: Base-Base interactions energy: -227.353 where: short stacking energy: -101.113 Base-Backbone interact. energy: -0.140 local terms energy: -135.251778 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -327.234975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.234975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.234975 (E_RNA) where: Base-Base interactions energy: -182.022 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.823 local terms energy: -144.390707 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -321.154428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.154428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.154428 (E_RNA) where: Base-Base interactions energy: -194.349 where: short stacking energy: -104.719 Base-Backbone interact. energy: 0.116 local terms energy: -126.920561 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -676.190402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.190402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.190402 (E_RNA) where: Base-Base interactions energy: -453.827 where: short stacking energy: -200.559 Base-Backbone interact. energy: -0.298 local terms energy: -222.065520 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -51.182 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -616.905293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.905293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.905293 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -205.132 Base-Backbone interact. energy: -0.535 local terms energy: -202.729817 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -50.485 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: 16 Temperature: 1.000000 Total energy: -571.347446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347446 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -187.556 Base-Backbone interact. energy: -0.572 local terms energy: -190.454529 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -572.824643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.824643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824643 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.935 local terms energy: -185.886125 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -491.263475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.263475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.263475 (E_RNA) where: Base-Base interactions energy: -304.599 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.293 local terms energy: -186.371463 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -389.099988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.099988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.099988 (E_RNA) where: Base-Base interactions energy: -236.584 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.221 local terms energy: -152.294940 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -467.101137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.101137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.101137 (E_RNA) where: Base-Base interactions energy: -311.774 where: short stacking energy: -136.073 Base-Backbone interact. energy: -1.652 local terms energy: -153.674676 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -361.290564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.290564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.290564 (E_RNA) where: Base-Base interactions energy: -212.481 where: short stacking energy: -102.321 Base-Backbone interact. energy: 2.044 local terms energy: -150.852976 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -380.844166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.844166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.844166 (E_RNA) where: Base-Base interactions energy: -241.160 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.806 local terms energy: -138.877329 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -341.346409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.346409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.346409 (E_RNA) where: Base-Base interactions energy: -205.652 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.051 local terms energy: -135.643484 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -686.946338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.946338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.946338 (E_RNA) where: Base-Base interactions energy: -468.150 where: short stacking energy: -202.161 Base-Backbone interact. energy: 0.307 local terms energy: -219.103187 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -57.238 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -615.359363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.359363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.359363 (E_RNA) where: Base-Base interactions energy: -397.716 where: short stacking energy: -195.876 Base-Backbone interact. energy: -0.284 local terms energy: -217.359230 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -53.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -577.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514535 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -184.768 Base-Backbone interact. energy: -0.396 local terms energy: -195.954691 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -39.382 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: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -586.454195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.454195 (E_RNA) where: Base-Base interactions energy: -407.523 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.246 local terms energy: -178.685129 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -41.233 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -484.666800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.666800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.666800 (E_RNA) where: Base-Base interactions energy: -291.792 where: short stacking energy: -151.242 Base-Backbone interact. energy: -1.130 local terms energy: -191.744765 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -35.720 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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -509.654574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.654574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.654574 (E_RNA) where: Base-Base interactions energy: -329.851 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.600 local terms energy: -179.203235 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -364.905543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.905543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.905543 (E_RNA) where: Base-Base interactions energy: -221.081 where: short stacking energy: -123.470 Base-Backbone interact. energy: -1.745 local terms energy: -142.079918 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -375.696729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696729 (E_RNA) where: Base-Base interactions energy: -218.373 where: short stacking energy: -114.365 Base-Backbone interact. energy: -0.614 local terms energy: -156.709710 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -10.916 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: 17 Temperature: 1.300000 Total energy: -405.187529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.187529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.187529 (E_RNA) where: Base-Base interactions energy: -246.082 where: short stacking energy: -106.040 Base-Backbone interact. energy: -1.539 local terms energy: -157.566341 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -327.826416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.826416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.826416 (E_RNA) where: Base-Base interactions energy: -198.901 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.898 local terms energy: -128.028085 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -696.535397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.535397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.535397 (E_RNA) where: Base-Base interactions energy: -479.093 where: short stacking energy: -200.532 Base-Backbone interact. energy: 0.051 local terms energy: -217.494036 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -51.431 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: 18 Temperature: 0.950000 Total energy: -610.623304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.623304 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -209.016 Base-Backbone interact. energy: -1.410 local terms energy: -196.860859 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.570 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -569.550569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.550569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.550569 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -185.489 Base-Backbone interact. energy: -0.740 local terms energy: -197.419345 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -588.255380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.255380 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -180.612 Base-Backbone interact. energy: -0.460 local terms energy: -185.082612 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -516.715812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.715812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.715812 (E_RNA) where: Base-Base interactions energy: -334.202 where: short stacking energy: -157.471 Base-Backbone interact. energy: -1.599 local terms energy: -180.914446 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -30.967 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -461.995938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.995938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.995938 (E_RNA) where: Base-Base interactions energy: -299.314 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.364 local terms energy: -162.317571 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -407.152589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.152589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.152589 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -123.636 Base-Backbone interact. energy: 3.258 local terms energy: -149.847830 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -401.109837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.109837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.109837 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -119.109 Base-Backbone interact. energy: -0.098 local terms energy: -145.145054 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -474.774281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.774281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.774281 (E_RNA) where: Base-Base interactions energy: -307.466 where: short stacking energy: -151.160 Base-Backbone interact. energy: -3.180 local terms energy: -164.128891 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -29.040 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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -318.218935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.218935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.218935 (E_RNA) where: Base-Base interactions energy: -178.073 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.617 local terms energy: -139.528891 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -14.445 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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -694.496641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.496641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.496641 (E_RNA) where: Base-Base interactions energy: -489.498 where: short stacking energy: -204.828 Base-Backbone interact. energy: -0.865 local terms energy: -204.134202 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -52.171 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -618.682875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.682875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.682875 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -204.576 Base-Backbone interact. energy: -0.187 local terms energy: -204.673155 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -585.418669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418669 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -176.302 Base-Backbone interact. energy: -1.806 local terms energy: -209.696761 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -591.021011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021011 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.481 local terms energy: -198.248849 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -39.066 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: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -567.532555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.532555 (E_RNA) where: Base-Base interactions energy: -373.477 where: short stacking energy: -179.415 Base-Backbone interact. energy: -0.913 local terms energy: -193.142047 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -42.843 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -469.437199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.437199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.437199 (E_RNA) where: Base-Base interactions energy: -300.683 where: short stacking energy: -146.941 Base-Backbone interact. energy: -0.501 local terms energy: -168.252925 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -418.087036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.087036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.087036 (E_RNA) where: Base-Base interactions energy: -270.299 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.596 local terms energy: -147.191639 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -15.261 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -483.771317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.771317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.771317 (E_RNA) where: Base-Base interactions energy: -305.179 where: short stacking energy: -135.450 Base-Backbone interact. energy: -2.772 local terms energy: -175.820788 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -410.526501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.526501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.526501 (E_RNA) where: Base-Base interactions energy: -250.880 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.286 local terms energy: -159.360634 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -28.874 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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -318.078563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.078563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.078563 (E_RNA) where: Base-Base interactions energy: -194.810 where: short stacking energy: -100.509 Base-Backbone interact. energy: 7.705 local terms energy: -130.973546 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -693.557901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.557901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.557901 (E_RNA) where: Base-Base interactions energy: -484.947 where: short stacking energy: -202.108 Base-Backbone interact. energy: 0.601 local terms energy: -209.212581 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -57.146 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -621.505928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.505928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.505928 (E_RNA) where: Base-Base interactions energy: -402.245 where: short stacking energy: -208.870 Base-Backbone interact. energy: -2.450 local terms energy: -216.810942 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -55.927 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -600.471569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.471569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471569 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -179.498 Base-Backbone interact. energy: 0.064 local terms energy: -189.989595 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -558.624415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624415 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -155.711 Base-Backbone interact. energy: 2.630 local terms energy: -188.916453 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -547.856223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.856223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.856223 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -167.052 Base-Backbone interact. energy: -2.063 local terms energy: -192.254516 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -471.189527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.189527 (E_RNA) where: Base-Base interactions energy: -303.726 where: short stacking energy: -133.656 Base-Backbone interact. energy: -1.934 local terms energy: -165.529323 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -498.709694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.709694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709694 (E_RNA) where: Base-Base interactions energy: -338.188 where: short stacking energy: -153.036 Base-Backbone interact. energy: -2.458 local terms energy: -158.063068 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -472.761719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.761719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.761719 (E_RNA) where: Base-Base interactions energy: -315.832 where: short stacking energy: -136.971 Base-Backbone interact. energy: -1.138 local terms energy: -155.791713 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -396.941136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.941136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.941136 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -117.999 Base-Backbone interact. energy: 3.263 local terms energy: -155.104384 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -31.226 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -359.654454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.654454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.654454 (E_RNA) where: Base-Base interactions energy: -233.163 where: short stacking energy: -101.430 Base-Backbone interact. energy: -1.609 local terms energy: -124.882021 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -686.470118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.470118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.470118 (E_RNA) where: Base-Base interactions energy: -486.628 where: short stacking energy: -220.017 Base-Backbone interact. energy: 0.449 local terms energy: -200.290659 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -54.768 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -613.489307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.489307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.489307 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -193.730 Base-Backbone interact. energy: -1.550 local terms energy: -169.146241 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -603.191919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.191919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191919 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -194.734 Base-Backbone interact. energy: -1.348 local terms energy: -211.278503 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -49.532 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -565.449093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.449093 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -175.138 Base-Backbone interact. energy: -0.936 local terms energy: -190.477879 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -526.442681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.442681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442681 (E_RNA) where: Base-Base interactions energy: -334.277 where: short stacking energy: -161.488 Base-Backbone interact. energy: -2.580 local terms energy: -189.585418 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -523.688341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.688341 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -152.782 Base-Backbone interact. energy: 0.278 local terms energy: -179.563058 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -481.766008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.766008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.766008 (E_RNA) where: Base-Base interactions energy: -307.138 where: short stacking energy: -146.402 Base-Backbone interact. energy: -1.170 local terms energy: -173.457706 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -367.241666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.241666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.241666 (E_RNA) where: Base-Base interactions energy: -227.113 where: short stacking energy: -93.325 Base-Backbone interact. energy: 1.773 local terms energy: -141.901759 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -389.708649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708649 (E_RNA) where: Base-Base interactions energy: -247.872 where: short stacking energy: -100.709 Base-Backbone interact. energy: -0.723 local terms energy: -141.113291 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -292.966424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.966424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.966424 (E_RNA) where: Base-Base interactions energy: -169.900 where: short stacking energy: -90.623 Base-Backbone interact. energy: -0.661 local terms energy: -122.406161 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -699.212255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.212255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.212255 (E_RNA) where: Base-Base interactions energy: -487.042 where: short stacking energy: -209.120 Base-Backbone interact. energy: -1.735 local terms energy: -210.435496 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.888 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -633.541211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.541211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.541211 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -198.948 Base-Backbone interact. energy: -1.140 local terms energy: -196.768092 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -589.264844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.264844 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -180.465 Base-Backbone interact. energy: -0.811 local terms energy: -199.690555 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -566.189265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.189265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189265 (E_RNA) where: Base-Base interactions energy: -376.657 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.715 local terms energy: -188.816899 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -43.312 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: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -529.602869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.602869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.602869 (E_RNA) where: Base-Base interactions energy: -351.617 where: short stacking energy: -171.435 Base-Backbone interact. energy: 0.193 local terms energy: -178.178233 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -509.448978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.448978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.448978 (E_RNA) where: Base-Base interactions energy: -328.798 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.779 local terms energy: -179.872385 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -40.976 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -414.804949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.804949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.804949 (E_RNA) where: Base-Base interactions energy: -277.258 where: short stacking energy: -127.587 Base-Backbone interact. energy: -1.143 local terms energy: -136.403712 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -409.162008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.162008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.162008 (E_RNA) where: Base-Base interactions energy: -255.758 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.862 local terms energy: -152.541983 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -360.999709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.999709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.999709 (E_RNA) where: Base-Base interactions energy: -227.189 where: short stacking energy: -98.600 Base-Backbone interact. energy: -0.261 local terms energy: -133.550126 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -255.620077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.620077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.620077 (E_RNA) where: Base-Base interactions energy: -128.958 where: short stacking energy: -64.561 Base-Backbone interact. energy: -1.041 local terms energy: -125.620378 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -14.551 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: 23 Temperature: 0.900000 Total energy: -694.704364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.704364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.704364 (E_RNA) where: Base-Base interactions energy: -469.470 where: short stacking energy: -219.598 Base-Backbone interact. energy: -1.410 local terms energy: -223.824202 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -29.614 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: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -642.878520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.878520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.878520 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -194.573 Base-Backbone interact. energy: -1.264 local terms energy: -201.116531 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -574.861663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861663 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -179.548 Base-Backbone interact. energy: -1.462 local terms energy: -187.717356 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -47.164 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -583.582742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582742 (E_RNA) where: Base-Base interactions energy: -391.853 where: short stacking energy: -178.152 Base-Backbone interact. energy: -1.641 local terms energy: -190.089041 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -526.440326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440326 (E_RNA) where: Base-Base interactions energy: -353.150 where: short stacking energy: -156.288 Base-Backbone interact. energy: -2.039 local terms energy: -171.251377 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -532.326283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.326283 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -164.090 Base-Backbone interact. energy: 1.944 local terms energy: -157.487593 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -402.163401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.163401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.163401 (E_RNA) where: Base-Base interactions energy: -261.526 where: short stacking energy: -129.113 Base-Backbone interact. energy: 0.852 local terms energy: -141.489536 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -415.803417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.803417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.803417 (E_RNA) where: Base-Base interactions energy: -258.796 where: short stacking energy: -118.011 Base-Backbone interact. energy: 0.406 local terms energy: -157.413301 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -393.472323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472323 (E_RNA) where: Base-Base interactions energy: -247.120 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.745 local terms energy: -145.607835 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -281.987120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.987120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.987120 (E_RNA) where: Base-Base interactions energy: -146.739 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.528 local terms energy: -134.719616 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -688.913167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.913167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.913167 (E_RNA) where: Base-Base interactions energy: -477.266 where: short stacking energy: -210.303 Base-Backbone interact. energy: -0.512 local terms energy: -211.135519 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -48.520 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: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -624.965922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.965922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.965922 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -182.792 Base-Backbone interact. energy: -0.400 local terms energy: -206.051774 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -49.740 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: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -579.369456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.369456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369456 (E_RNA) where: Base-Base interactions energy: -393.590 where: short stacking energy: -186.789 Base-Backbone interact. energy: -0.638 local terms energy: -185.140933 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -590.602516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602516 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -193.946 Base-Backbone interact. energy: -0.875 local terms energy: -193.904317 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -537.547163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.547163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.547163 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -153.586 Base-Backbone interact. energy: -2.810 local terms energy: -173.684649 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -507.685796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.685796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685796 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -138.801 Base-Backbone interact. energy: 2.694 local terms energy: -156.158494 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -495.378762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.378762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.378762 (E_RNA) where: Base-Base interactions energy: -332.107 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.323 local terms energy: -162.948494 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -24.870 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: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -395.201255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.201255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.201255 (E_RNA) where: Base-Base interactions energy: -239.069 where: short stacking energy: -108.234 Base-Backbone interact. energy: 1.064 local terms energy: -157.195860 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -376.876393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.876393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.876393 (E_RNA) where: Base-Base interactions energy: -225.341 where: short stacking energy: -120.818 Base-Backbone interact. energy: 0.006 local terms energy: -151.540854 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -17.489 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: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -276.173075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.173075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.173075 (E_RNA) where: Base-Base interactions energy: -145.094 where: short stacking energy: -89.818 Base-Backbone interact. energy: -1.188 local terms energy: -129.891420 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -1.309 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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -687.325592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.325592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.325592 (E_RNA) where: Base-Base interactions energy: -475.584 where: short stacking energy: -216.218 Base-Backbone interact. energy: -0.444 local terms energy: -211.297575 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -637.825017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.825017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.825017 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -195.788 Base-Backbone interact. energy: -1.081 local terms energy: -209.580478 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -591.865436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865436 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -184.712 Base-Backbone interact. energy: -0.361 local terms energy: -192.174193 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -24.994 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -610.000073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.000073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.000073 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -190.414 Base-Backbone interact. energy: -1.793 local terms energy: -203.826443 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -562.826814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.826814 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.096 local terms energy: -183.509505 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -529.261718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.261718 (E_RNA) where: Base-Base interactions energy: -349.430 where: short stacking energy: -157.368 Base-Backbone interact. energy: -3.135 local terms energy: -176.697427 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -533.585167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.585167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.585167 (E_RNA) where: Base-Base interactions energy: -374.689 where: short stacking energy: -153.376 Base-Backbone interact. energy: 0.836 local terms energy: -159.731913 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -394.708145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.708145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.708145 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -124.772 Base-Backbone interact. energy: -1.770 local terms energy: -153.541909 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -433.806584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.806584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.806584 (E_RNA) where: Base-Base interactions energy: -295.869 where: short stacking energy: -128.661 Base-Backbone interact. energy: 0.112 local terms energy: -138.049383 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -253.846362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.846362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.846362 (E_RNA) where: Base-Base interactions energy: -137.538 where: short stacking energy: -75.189 Base-Backbone interact. energy: -1.437 local terms energy: -114.871144 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: 5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -660.488070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.488070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.488070 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -207.516 Base-Backbone interact. energy: -1.347 local terms energy: -212.865043 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -673.113430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.113430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.113430 (E_RNA) where: Base-Base interactions energy: -470.444 where: short stacking energy: -199.711 Base-Backbone interact. energy: -0.073 local terms energy: -202.597171 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -604.559052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.559052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.559052 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -180.752 Base-Backbone interact. energy: -1.714 local terms energy: -202.145398 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -43.425 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -573.644756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644756 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.565 local terms energy: -198.162331 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -37.320 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: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -570.698298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698298 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -159.941 Base-Backbone interact. energy: 0.778 local terms energy: -164.745981 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -556.976087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.976087 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.833 local terms energy: -187.225671 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -30.248 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: 26 Temperature: 1.200000 Total energy: -516.702752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.702752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702752 (E_RNA) where: Base-Base interactions energy: -344.964 where: short stacking energy: -148.498 Base-Backbone interact. energy: -1.304 local terms energy: -170.434170 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -28.110 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -419.991006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.991006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.991006 (E_RNA) where: Base-Base interactions energy: -256.852 where: short stacking energy: -106.053 Base-Backbone interact. energy: 0.134 local terms energy: -163.272999 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -459.632746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.632746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.632746 (E_RNA) where: Base-Base interactions energy: -309.878 where: short stacking energy: -132.815 Base-Backbone interact. energy: 0.316 local terms energy: -150.070586 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -284.241362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.241362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.241362 (E_RNA) where: Base-Base interactions energy: -159.871 where: short stacking energy: -97.577 Base-Backbone interact. energy: 0.917 local terms energy: -125.287095 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -654.786004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.786004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.786004 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -197.385 Base-Backbone interact. energy: -2.491 local terms energy: -207.882083 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -32.128 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -670.295184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.295184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.295184 (E_RNA) where: Base-Base interactions energy: -455.270 where: short stacking energy: -194.478 Base-Backbone interact. energy: -1.445 local terms energy: -213.580303 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -28.356 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -600.053154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053154 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -189.737 Base-Backbone interact. energy: -0.149 local terms energy: -202.696192 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -45.926 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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -614.270702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.270702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.270702 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -185.462 Base-Backbone interact. energy: -1.007 local terms energy: -198.904314 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -547.780778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780778 (E_RNA) where: Base-Base interactions energy: -355.770 where: short stacking energy: -181.340 Base-Backbone interact. energy: 0.375 local terms energy: -192.385800 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -577.291683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.291683 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -159.333 Base-Backbone interact. energy: 0.541 local terms energy: -172.387981 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -554.231644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.231644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.231644 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.590 local terms energy: -167.342704 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -467.573689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.573689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.573689 (E_RNA) where: Base-Base interactions energy: -309.631 where: short stacking energy: -144.187 Base-Backbone interact. energy: -1.002 local terms energy: -156.941193 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -387.734995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.734995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.734995 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.707 local terms energy: -144.001766 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -29.462 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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -282.934090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.934090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.934090 (E_RNA) where: Base-Base interactions energy: -153.133 where: short stacking energy: -95.854 Base-Backbone interact. energy: -0.793 local terms energy: -129.008793 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -13.966 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: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -687.131419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.131419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.131419 (E_RNA) where: Base-Base interactions energy: -469.637 where: short stacking energy: -197.590 Base-Backbone interact. energy: -1.318 local terms energy: -216.176098 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -636.464894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.464894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.464894 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -194.436 Base-Backbone interact. energy: -1.052 local terms energy: -193.939004 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -48.859 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -608.958117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.958117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958117 (E_RNA) where: Base-Base interactions energy: -392.694 where: short stacking energy: -180.973 Base-Backbone interact. energy: -0.424 local terms energy: -215.840336 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -50.163 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: 28 Temperature: 1.050000 Total energy: -613.718555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718555 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -181.583 Base-Backbone interact. energy: -1.671 local terms energy: -185.977306 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -38.630 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -557.738163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738163 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.803 local terms energy: -179.923183 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -537.333171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333171 (E_RNA) where: Base-Base interactions energy: -355.334 where: short stacking energy: -152.403 Base-Backbone interact. energy: -1.251 local terms energy: -180.748421 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -516.446106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.446106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.446106 (E_RNA) where: Base-Base interactions energy: -351.535 where: short stacking energy: -144.746 Base-Backbone interact. energy: -2.756 local terms energy: -162.155589 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -437.354629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.354629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.354629 (E_RNA) where: Base-Base interactions energy: -288.093 where: short stacking energy: -127.209 Base-Backbone interact. energy: 3.110 local terms energy: -152.371699 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -329.442871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.442871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.442871 (E_RNA) where: Base-Base interactions energy: -202.443 where: short stacking energy: -99.585 Base-Backbone interact. energy: 1.390 local terms energy: -128.389897 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -289.528402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.528402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.528402 (E_RNA) where: Base-Base interactions energy: -156.716 where: short stacking energy: -97.998 Base-Backbone interact. energy: 2.114 local terms energy: -134.926862 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -12.555 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: 29 Temperature: 0.900000 Total energy: -687.436446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.436446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.436446 (E_RNA) where: Base-Base interactions energy: -476.418 where: short stacking energy: -205.037 Base-Backbone interact. energy: -0.859 local terms energy: -210.159574 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -639.975500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.975500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.975500 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -185.598 Base-Backbone interact. energy: -1.191 local terms energy: -205.746424 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -45.500 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: 29 Temperature: 1.000000 Total energy: -587.791283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791283 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -193.374 Base-Backbone interact. energy: -1.146 local terms energy: -196.626713 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -54.776 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -608.251654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.251654 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -179.200 Base-Backbone interact. energy: -0.943 local terms energy: -182.829799 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -573.873622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.873622 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -172.618 Base-Backbone interact. energy: -1.370 local terms energy: -179.908196 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -502.063580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.063580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063580 (E_RNA) where: Base-Base interactions energy: -337.020 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.535 local terms energy: -164.508410 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -33.957 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -492.444282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.444282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.444282 (E_RNA) where: Base-Base interactions energy: -315.944 where: short stacking energy: -139.705 Base-Backbone interact. energy: -1.173 local terms energy: -175.328079 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -446.070742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.070742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.070742 (E_RNA) where: Base-Base interactions energy: -309.850 where: short stacking energy: -146.361 Base-Backbone interact. energy: 1.250 local terms energy: -137.470774 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -330.537783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.537783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.537783 (E_RNA) where: Base-Base interactions energy: -185.043 where: short stacking energy: -98.916 Base-Backbone interact. energy: -0.696 local terms energy: -144.799136 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -273.389255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.389255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.389255 (E_RNA) where: Base-Base interactions energy: -141.798 where: short stacking energy: -79.812 Base-Backbone interact. energy: 0.213 local terms energy: -131.803520 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: 0.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -710.849707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.849707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.849707 (E_RNA) where: Base-Base interactions energy: -479.756 where: short stacking energy: -220.567 Base-Backbone interact. energy: -2.096 local terms energy: -228.998115 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -604.854032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.854032 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -182.905 Base-Backbone interact. energy: 0.628 local terms energy: -192.074839 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -635.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.905230 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -178.502 Base-Backbone interact. energy: -0.055 local terms energy: -209.718087 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -41.219 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -574.017680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017680 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -165.876 Base-Backbone interact. energy: -1.231 local terms energy: -187.043209 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -588.439470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439470 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -182.957 Base-Backbone interact. energy: -1.627 local terms energy: -187.998524 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -496.181696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.181696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.181696 (E_RNA) where: Base-Base interactions energy: -334.071 where: short stacking energy: -147.941 Base-Backbone interact. energy: -3.536 local terms energy: -158.574990 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -31.964 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -498.601450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.601450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.601450 (E_RNA) where: Base-Base interactions energy: -324.732 where: short stacking energy: -138.351 Base-Backbone interact. energy: -1.482 local terms energy: -172.387273 where: bonds (distance) C4'-P energy: -34.428 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -34.675 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: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -467.272497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.272497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.272497 (E_RNA) where: Base-Base interactions energy: -300.671 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.779 local terms energy: -165.822372 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -344.680791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.680791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.680791 (E_RNA) where: Base-Base interactions energy: -213.231 where: short stacking energy: -98.560 Base-Backbone interact. energy: -0.704 local terms energy: -130.745575 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -281.088637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.088637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.088637 (E_RNA) where: Base-Base interactions energy: -153.440 where: short stacking energy: -83.557 Base-Backbone interact. energy: 0.011 local terms energy: -127.659396 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -711.430477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.430477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.430477 (E_RNA) where: Base-Base interactions energy: -489.803 where: short stacking energy: -215.494 Base-Backbone interact. energy: -0.933 local terms energy: -220.694149 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -59.905 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -649.696934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.696934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.696934 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -190.994 Base-Backbone interact. energy: -1.692 local terms energy: -206.993836 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -584.279382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.279382 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -166.219 Base-Backbone interact. energy: 1.458 local terms energy: -192.223336 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -589.807518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.807518 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.476 local terms energy: -181.760017 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -43.611 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -536.681240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.681240 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -161.076 Base-Backbone interact. energy: -2.077 local terms energy: -171.046832 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -500.246287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.246287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.246287 (E_RNA) where: Base-Base interactions energy: -312.799 where: short stacking energy: -138.287 Base-Backbone interact. energy: -1.391 local terms energy: -186.056341 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -503.987281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.987281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.987281 (E_RNA) where: Base-Base interactions energy: -323.177 where: short stacking energy: -142.369 Base-Backbone interact. energy: 4.665 local terms energy: -185.475665 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -417.373830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.373830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.373830 (E_RNA) where: Base-Base interactions energy: -276.523 where: short stacking energy: -127.560 Base-Backbone interact. energy: -1.136 local terms energy: -139.714976 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -356.263985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.263985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.263985 (E_RNA) where: Base-Base interactions energy: -225.436 where: short stacking energy: -113.815 Base-Backbone interact. energy: 0.070 local terms energy: -130.897660 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -11.956 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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -259.743422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.743422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.743422 (E_RNA) where: Base-Base interactions energy: -156.561 where: short stacking energy: -65.181 Base-Backbone interact. energy: 0.145 local terms energy: -103.326826 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: 2.881 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: 32 Temperature: 0.900000 Total energy: -713.940253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.940253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.940253 (E_RNA) where: Base-Base interactions energy: -506.189 where: short stacking energy: -209.998 Base-Backbone interact. energy: -0.798 local terms energy: -206.953567 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -699.505467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.505467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.505467 (E_RNA) where: Base-Base interactions energy: -492.203 where: short stacking energy: -201.962 Base-Backbone interact. energy: -1.390 local terms energy: -205.912034 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -595.777692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777692 (E_RNA) where: Base-Base interactions energy: -394.166 where: short stacking energy: -194.403 Base-Backbone interact. energy: -1.596 local terms energy: -200.015688 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.670 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -584.151138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.151138 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -159.341 Base-Backbone interact. energy: 0.183 local terms energy: -199.333862 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -42.138 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: 32 Temperature: 1.100000 Total energy: -523.448778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.448778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.448778 (E_RNA) where: Base-Base interactions energy: -339.881 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.738 local terms energy: -182.829616 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -496.529734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.529734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.529734 (E_RNA) where: Base-Base interactions energy: -309.790 where: short stacking energy: -157.877 Base-Backbone interact. energy: -1.785 local terms energy: -184.954857 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -507.100769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.100769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.100769 (E_RNA) where: Base-Base interactions energy: -335.332 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.964 local terms energy: -170.804607 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -36.062 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: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -412.349856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.349856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.349856 (E_RNA) where: Base-Base interactions energy: -266.666 where: short stacking energy: -131.839 Base-Backbone interact. energy: -2.092 local terms energy: -143.591862 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -327.566032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.566032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.566032 (E_RNA) where: Base-Base interactions energy: -198.148 where: short stacking energy: -100.877 Base-Backbone interact. energy: -0.647 local terms energy: -128.771246 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -268.443398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.443398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.443398 (E_RNA) where: Base-Base interactions energy: -141.752 where: short stacking energy: -90.680 Base-Backbone interact. energy: 2.284 local terms energy: -128.975775 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -739.400945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.400945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.400945 (E_RNA) where: Base-Base interactions energy: -523.179 where: short stacking energy: -227.845 Base-Backbone interact. energy: -1.776 local terms energy: -214.445902 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -59.119 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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -686.558639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.558639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.558639 (E_RNA) where: Base-Base interactions energy: -475.198 where: short stacking energy: -198.490 Base-Backbone interact. energy: 1.480 local terms energy: -212.841459 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -47.525 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -641.761214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.761214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.761214 (E_RNA) where: Base-Base interactions energy: -442.177 where: short stacking energy: -189.180 Base-Backbone interact. energy: -0.349 local terms energy: -199.235193 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -587.652373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652373 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -177.309 Base-Backbone interact. energy: -0.703 local terms energy: -199.401233 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -559.736841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.736841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.736841 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -170.139 Base-Backbone interact. energy: -1.157 local terms energy: -188.451630 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -506.816410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.816410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816410 (E_RNA) where: Base-Base interactions energy: -337.217 where: short stacking energy: -159.859 Base-Backbone interact. energy: -1.319 local terms energy: -168.279885 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -495.139052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.139052 (E_RNA) where: Base-Base interactions energy: -338.145 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.796 local terms energy: -156.197716 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -408.515561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.515561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.515561 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.196 local terms energy: -146.508511 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -15.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -372.416632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.416632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.416632 (E_RNA) where: Base-Base interactions energy: -244.004 where: short stacking energy: -106.205 Base-Backbone interact. energy: -0.434 local terms energy: -127.979280 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -320.008359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.008359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.008359 (E_RNA) where: Base-Base interactions energy: -199.070 where: short stacking energy: -93.110 Base-Backbone interact. energy: -0.153 local terms energy: -120.784763 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -8.637 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: 34 Temperature: 0.900000 Total energy: -737.363474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.363474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.363474 (E_RNA) where: Base-Base interactions energy: -513.496 where: short stacking energy: -225.481 Base-Backbone interact. energy: -1.972 local terms energy: -221.895787 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -646.174320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.174320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.174320 (E_RNA) where: Base-Base interactions energy: -471.320 where: short stacking energy: -185.758 Base-Backbone interact. energy: -2.995 local terms energy: -171.858945 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -32.861 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -595.006308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006308 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -173.855 Base-Backbone interact. energy: 0.377 local terms energy: -187.755842 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -38.296 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -658.920473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.920473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.920473 (E_RNA) where: Base-Base interactions energy: -453.873 where: short stacking energy: -196.337 Base-Backbone interact. energy: -1.358 local terms energy: -203.689806 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.577 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: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -540.133155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.133155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133155 (E_RNA) where: Base-Base interactions energy: -352.873 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.848 local terms energy: -186.411680 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -517.454276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454276 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -144.634 Base-Backbone interact. energy: -1.070 local terms energy: -172.620897 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -523.714597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.714597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714597 (E_RNA) where: Base-Base interactions energy: -341.700 where: short stacking energy: -147.816 Base-Backbone interact. energy: 1.613 local terms energy: -183.627039 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -391.302770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.302770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.302770 (E_RNA) where: Base-Base interactions energy: -241.548 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.465 local terms energy: -149.289464 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -9.938 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: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -334.413704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.413704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.413704 (E_RNA) where: Base-Base interactions energy: -209.791 where: short stacking energy: -109.713 Base-Backbone interact. energy: 0.333 local terms energy: -124.955228 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -12.289 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -319.824302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.824302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.824302 (E_RNA) where: Base-Base interactions energy: -198.671 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.686 local terms energy: -120.467212 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -715.301115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.301115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.301115 (E_RNA) where: Base-Base interactions energy: -502.280 where: short stacking energy: -206.502 Base-Backbone interact. energy: 0.474 local terms energy: -213.494670 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -52.620 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -672.725857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.725857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.725857 (E_RNA) where: Base-Base interactions energy: -461.842 where: short stacking energy: -198.545 Base-Backbone interact. energy: 0.836 local terms energy: -211.720356 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -585.299082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.299082 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.376 local terms energy: -200.871107 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -649.537631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.537631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.537631 (E_RNA) where: Base-Base interactions energy: -448.337 where: short stacking energy: -178.853 Base-Backbone interact. energy: -0.792 local terms energy: -200.408633 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -541.940631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.940631 (E_RNA) where: Base-Base interactions energy: -362.132 where: short stacking energy: -159.717 Base-Backbone interact. energy: -2.301 local terms energy: -177.508316 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -539.838203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838203 (E_RNA) where: Base-Base interactions energy: -374.707 where: short stacking energy: -172.876 Base-Backbone interact. energy: -1.412 local terms energy: -163.719347 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -502.841164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.841164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.841164 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -162.845 Base-Backbone interact. energy: -1.210 local terms energy: -168.961862 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -381.562323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.562323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.562323 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -120.493 Base-Backbone interact. energy: -1.533 local terms energy: -151.487808 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -354.204307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.204307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.204307 (E_RNA) where: Base-Base interactions energy: -212.304 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.936 local terms energy: -140.964176 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -40.285 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -382.674839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.674839 (E_RNA) where: Base-Base interactions energy: -231.164 where: short stacking energy: -119.459 Base-Backbone interact. energy: -1.089 local terms energy: -150.421550 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -728.563158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.563158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.563158 (E_RNA) where: Base-Base interactions energy: -503.945 where: short stacking energy: -221.044 Base-Backbone interact. energy: -1.293 local terms energy: -223.324928 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -679.607276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.607276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.607276 (E_RNA) where: Base-Base interactions energy: -474.498 where: short stacking energy: -205.101 Base-Backbone interact. energy: -0.581 local terms energy: -204.527786 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -49.185 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: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -663.906640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.906640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.906640 (E_RNA) where: Base-Base interactions energy: -473.385 where: short stacking energy: -196.938 Base-Backbone interact. energy: -0.481 local terms energy: -190.041258 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -569.328632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.328632 (E_RNA) where: Base-Base interactions energy: -381.266 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.466 local terms energy: -187.596445 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -571.404701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.404701 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -170.658 Base-Backbone interact. energy: -1.418 local terms energy: -184.944132 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -38.784 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: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -516.886017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.886017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.886017 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -160.686 Base-Backbone interact. energy: -1.014 local terms energy: -172.355518 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -498.497611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.497611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.497611 (E_RNA) where: Base-Base interactions energy: -343.623 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.732 local terms energy: -154.142742 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -393.156514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.156514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.156514 (E_RNA) where: Base-Base interactions energy: -242.259 where: short stacking energy: -111.291 Base-Backbone interact. energy: 0.957 local terms energy: -151.854577 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -396.985561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.985561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.985561 (E_RNA) where: Base-Base interactions energy: -239.556 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.886 local terms energy: -156.544375 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -36.000 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -310.848051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.848051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.848051 (E_RNA) where: Base-Base interactions energy: -173.681 where: short stacking energy: -73.640 Base-Backbone interact. energy: 2.874 local terms energy: -140.041358 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -714.615983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.615983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.615983 (E_RNA) where: Base-Base interactions energy: -488.475 where: short stacking energy: -210.113 Base-Backbone interact. energy: -2.649 local terms energy: -223.492103 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -697.391200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.391200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.391200 (E_RNA) where: Base-Base interactions energy: -488.788 where: short stacking energy: -209.607 Base-Backbone interact. energy: -1.278 local terms energy: -207.324718 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -687.557308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.557308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.557308 (E_RNA) where: Base-Base interactions energy: -485.735 where: short stacking energy: -191.975 Base-Backbone interact. energy: -2.680 local terms energy: -199.142060 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -47.778 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -564.989593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989593 (E_RNA) where: Base-Base interactions energy: -369.754 where: short stacking energy: -166.127 Base-Backbone interact. energy: 0.366 local terms energy: -195.601382 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -38.453 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: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -573.132429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132429 (E_RNA) where: Base-Base interactions energy: -384.204 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.602 local terms energy: -188.326783 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -548.605282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.605282 (E_RNA) where: Base-Base interactions energy: -376.210 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.015 local terms energy: -172.380985 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -503.801807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.801807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.801807 (E_RNA) where: Base-Base interactions energy: -344.360 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.933 local terms energy: -158.508856 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -375.674029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.674029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.674029 (E_RNA) where: Base-Base interactions energy: -208.304 where: short stacking energy: -113.984 Base-Backbone interact. energy: -1.322 local terms energy: -166.048039 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -366.868786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.868786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.868786 (E_RNA) where: Base-Base interactions energy: -206.605 where: short stacking energy: -95.940 Base-Backbone interact. energy: -0.060 local terms energy: -160.204183 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -308.506777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.506777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.506777 (E_RNA) where: Base-Base interactions energy: -191.859 where: short stacking energy: -99.190 Base-Backbone interact. energy: 0.888 local terms energy: -117.536015 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -721.014062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.014062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.014062 (E_RNA) where: Base-Base interactions energy: -506.259 where: short stacking energy: -219.187 Base-Backbone interact. energy: -1.767 local terms energy: -212.988378 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -691.690739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.690739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.690739 (E_RNA) where: Base-Base interactions energy: -481.528 where: short stacking energy: -206.369 Base-Backbone interact. energy: -3.180 local terms energy: -206.983308 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -692.291322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.291322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.291322 (E_RNA) where: Base-Base interactions energy: -486.711 where: short stacking energy: -199.015 Base-Backbone interact. energy: -2.584 local terms energy: -202.996400 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -51.539 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: 38 Temperature: 1.050000 Total energy: -582.266625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.266625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.266625 (E_RNA) where: Base-Base interactions energy: -400.930 where: short stacking energy: -173.271 Base-Backbone interact. energy: -0.343 local terms energy: -180.994006 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -563.301793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.301793 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -162.009 Base-Backbone interact. energy: -3.017 local terms energy: -170.047870 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -533.565815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.565815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.565815 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -157.053 Base-Backbone interact. energy: -1.503 local terms energy: -191.020732 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -520.200800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.200800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.200800 (E_RNA) where: Base-Base interactions energy: -336.418 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.325 local terms energy: -183.457957 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -360.434783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.434783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.434783 (E_RNA) where: Base-Base interactions energy: -208.019 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.633 local terms energy: -151.782219 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -18.686 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -332.591719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.591719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.591719 (E_RNA) where: Base-Base interactions energy: -185.310 where: short stacking energy: -100.872 Base-Backbone interact. energy: 0.575 local terms energy: -147.856452 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -353.145329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.145329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.145329 (E_RNA) where: Base-Base interactions energy: -215.274 where: short stacking energy: -104.775 Base-Backbone interact. energy: -1.718 local terms energy: -136.153317 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -730.964365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.964365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.964365 (E_RNA) where: Base-Base interactions energy: -526.901 where: short stacking energy: -216.233 Base-Backbone interact. energy: 1.364 local terms energy: -205.427754 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -50.233 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -719.299060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.299060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.299060 (E_RNA) where: Base-Base interactions energy: -508.053 where: short stacking energy: -203.845 Base-Backbone interact. energy: -2.820 local terms energy: -208.425636 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -678.575398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.575398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.575398 (E_RNA) where: Base-Base interactions energy: -474.714 where: short stacking energy: -210.988 Base-Backbone interact. energy: -2.559 local terms energy: -201.301895 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -55.470 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -564.709881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.709881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709881 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -156.543 Base-Backbone interact. energy: -1.123 local terms energy: -175.130514 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -36.837 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -560.707962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707962 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -179.988 Base-Backbone interact. energy: -1.463 local terms energy: -178.149544 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -523.000043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.000043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.000043 (E_RNA) where: Base-Base interactions energy: -352.536 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.300 local terms energy: -170.164723 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -37.475 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -34.082 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: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -513.233952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.233952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.233952 (E_RNA) where: Base-Base interactions energy: -333.712 where: short stacking energy: -149.698 Base-Backbone interact. energy: -2.387 local terms energy: -177.134964 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -33.002 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: 39 Temperature: 1.250000 Total energy: -382.472439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.472439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.472439 (E_RNA) where: Base-Base interactions energy: -232.600 where: short stacking energy: -122.469 Base-Backbone interact. energy: -0.357 local terms energy: -149.515082 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -355.976299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.976299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.976299 (E_RNA) where: Base-Base interactions energy: -220.344 where: short stacking energy: -116.498 Base-Backbone interact. energy: -0.264 local terms energy: -135.367821 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -321.735834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.735834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.735834 (E_RNA) where: Base-Base interactions energy: -185.734 where: short stacking energy: -85.174 Base-Backbone interact. energy: -0.780 local terms energy: -135.222070 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -8.393 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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -709.462705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.462705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.462705 (E_RNA) where: Base-Base interactions energy: -496.536 where: short stacking energy: -206.173 Base-Backbone interact. energy: -1.606 local terms energy: -211.320703 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -743.585373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.585373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.585373 (E_RNA) where: Base-Base interactions energy: -536.087 where: short stacking energy: -215.403 Base-Backbone interact. energy: 0.355 local terms energy: -207.853406 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -51.275 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -691.923692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.923692 (E_RNA) where: Base-Base interactions energy: -475.523 where: short stacking energy: -192.745 Base-Backbone interact. energy: -0.485 local terms energy: -215.915694 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -44.866 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -597.244094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244094 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -199.436 Base-Backbone interact. energy: -0.574 local terms energy: -188.180773 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -544.536928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.536928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536928 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -168.273 Base-Backbone interact. energy: -3.528 local terms energy: -181.988515 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -538.243186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243186 (E_RNA) where: Base-Base interactions energy: -361.858 where: short stacking energy: -163.099 Base-Backbone interact. energy: 1.507 local terms energy: -177.892093 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -29.046 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -502.971699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.971699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.971699 (E_RNA) where: Base-Base interactions energy: -335.036 where: short stacking energy: -137.469 Base-Backbone interact. energy: -1.136 local terms energy: -166.798929 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -390.645487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.645487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.645487 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -114.827 Base-Backbone interact. energy: -1.225 local terms energy: -157.440567 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -336.349334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.349334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.349334 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -108.406 Base-Backbone interact. energy: 0.194 local terms energy: -137.776264 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -13.547 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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -319.383495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.383495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.383495 (E_RNA) where: Base-Base interactions energy: -191.922 where: short stacking energy: -87.845 Base-Backbone interact. energy: -1.031 local terms energy: -126.431116 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -724.587697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.587697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.587697 (E_RNA) where: Base-Base interactions energy: -509.790 where: short stacking energy: -215.901 Base-Backbone interact. energy: -1.354 local terms energy: -213.443437 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -51.851 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -721.662319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.662319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.662319 (E_RNA) where: Base-Base interactions energy: -509.847 where: short stacking energy: -216.744 Base-Backbone interact. energy: -4.140 local terms energy: -207.675523 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -27.766 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: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -711.880711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.880711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.880711 (E_RNA) where: Base-Base interactions energy: -502.887 where: short stacking energy: -216.991 Base-Backbone interact. energy: -1.374 local terms energy: -207.619720 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -595.372553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372553 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -190.318 Base-Backbone interact. energy: -0.113 local terms energy: -187.092431 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -44.338 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -560.386404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.386404 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -184.342 Base-Backbone interact. energy: -0.534 local terms energy: -182.731129 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -541.534872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.534872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534872 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -162.791 Base-Backbone interact. energy: 2.488 local terms energy: -176.201390 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -484.760873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.760873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.760873 (E_RNA) where: Base-Base interactions energy: -312.642 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.713 local terms energy: -171.406337 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -25.768 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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -400.293998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.293998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.293998 (E_RNA) where: Base-Base interactions energy: -253.938 where: short stacking energy: -114.840 Base-Backbone interact. energy: 1.210 local terms energy: -147.566011 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -381.278674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.278674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.278674 (E_RNA) where: Base-Base interactions energy: -218.916 where: short stacking energy: -118.159 Base-Backbone interact. energy: 2.739 local terms energy: -165.101717 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -352.259544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.259544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.259544 (E_RNA) where: Base-Base interactions energy: -217.310 where: short stacking energy: -115.187 Base-Backbone interact. energy: -1.362 local terms energy: -133.587571 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -724.227519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.227519 (E_RNA) where: Base-Base interactions energy: -518.667 where: short stacking energy: -213.916 Base-Backbone interact. energy: -1.816 local terms energy: -203.744915 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -722.151106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.151106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.151106 (E_RNA) where: Base-Base interactions energy: -510.217 where: short stacking energy: -217.115 Base-Backbone interact. energy: 0.547 local terms energy: -212.481245 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -52.608 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: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -691.103592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.103592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.103592 (E_RNA) where: Base-Base interactions energy: -485.109 where: short stacking energy: -222.346 Base-Backbone interact. energy: -2.117 local terms energy: -203.877961 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -51.559 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -617.896478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.896478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.896478 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -203.464 Base-Backbone interact. energy: -0.613 local terms energy: -200.568048 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -51.616 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -551.493183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493183 (E_RNA) where: Base-Base interactions energy: -374.620 where: short stacking energy: -163.117 Base-Backbone interact. energy: -2.215 local terms energy: -174.657436 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -25.502 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -537.847177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.847177 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -181.194 Base-Backbone interact. energy: -3.120 local terms energy: -170.103169 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -482.930095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.930095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.930095 (E_RNA) where: Base-Base interactions energy: -325.954 where: short stacking energy: -154.548 Base-Backbone interact. energy: -1.175 local terms energy: -155.801095 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -371.868939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868939 (E_RNA) where: Base-Base interactions energy: -224.902 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.945 local terms energy: -146.021976 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -350.282969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.282969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.282969 (E_RNA) where: Base-Base interactions energy: -219.403 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.040 local terms energy: -130.840491 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -333.612508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.612508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.612508 (E_RNA) where: Base-Base interactions energy: -216.678 where: short stacking energy: -91.933 Base-Backbone interact. energy: -1.811 local terms energy: -115.123244 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -734.047425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.047425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.047425 (E_RNA) where: Base-Base interactions energy: -507.356 where: short stacking energy: -211.306 Base-Backbone interact. energy: -2.324 local terms energy: -224.367379 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -728.691736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.691736 (E_RNA) where: Base-Base interactions energy: -504.976 where: short stacking energy: -218.280 Base-Backbone interact. energy: -0.876 local terms energy: -222.839516 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -57.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -665.276026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.276026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.276026 (E_RNA) where: Base-Base interactions energy: -462.853 where: short stacking energy: -197.069 Base-Backbone interact. energy: -2.346 local terms energy: -200.077464 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -605.958595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.958595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958595 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -200.894 Base-Backbone interact. energy: 0.332 local terms energy: -195.045592 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.892 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -564.255191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.255191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.255191 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -165.867 Base-Backbone interact. energy: -1.776 local terms energy: -179.130014 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -527.513777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.513777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513777 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -170.269 Base-Backbone interact. energy: -0.556 local terms energy: -177.222944 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -507.770615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.770615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.770615 (E_RNA) where: Base-Base interactions energy: -329.878 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.001 local terms energy: -177.891788 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -409.486204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.486204 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -131.900 Base-Backbone interact. energy: -1.159 local terms energy: -157.151405 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -344.230860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.230860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.230860 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -85.806 Base-Backbone interact. energy: -2.245 local terms energy: -139.590174 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -326.858670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.858670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.858670 (E_RNA) where: Base-Base interactions energy: -197.223 where: short stacking energy: -102.845 Base-Backbone interact. energy: 1.400 local terms energy: -131.036151 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -739.339688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.339688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.339688 (E_RNA) where: Base-Base interactions energy: -513.456 where: short stacking energy: -219.037 Base-Backbone interact. energy: -3.868 local terms energy: -222.015939 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -697.215505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.215505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.215505 (E_RNA) where: Base-Base interactions energy: -507.180 where: short stacking energy: -197.069 Base-Backbone interact. energy: -0.089 local terms energy: -189.946325 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -45.101 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -684.347164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.347164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.347164 (E_RNA) where: Base-Base interactions energy: -483.195 where: short stacking energy: -209.132 Base-Backbone interact. energy: -1.423 local terms energy: -199.728908 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -602.027872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.027872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.027872 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -196.218 Base-Backbone interact. energy: -0.557 local terms energy: -195.293594 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -575.201165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.201165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.201165 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -176.408 Base-Backbone interact. energy: -1.386 local terms energy: -187.875449 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -530.482605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.482605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.482605 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -157.792 Base-Backbone interact. energy: 1.044 local terms energy: -163.594581 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -506.744573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.744573 (E_RNA) where: Base-Base interactions energy: -337.930 where: short stacking energy: -150.058 Base-Backbone interact. energy: -3.714 local terms energy: -165.100813 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -399.258801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.258801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.258801 (E_RNA) where: Base-Base interactions energy: -248.476 where: short stacking energy: -111.233 Base-Backbone interact. energy: -0.320 local terms energy: -150.463382 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -16.675 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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -336.471159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.471159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.471159 (E_RNA) where: Base-Base interactions energy: -214.559 where: short stacking energy: -99.775 Base-Backbone interact. energy: -0.370 local terms energy: -121.542117 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -322.165347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.165347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.165347 (E_RNA) where: Base-Base interactions energy: -202.875 where: short stacking energy: -105.243 Base-Backbone interact. energy: 1.154 local terms energy: -120.444232 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -747.027495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.027495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.027495 (E_RNA) where: Base-Base interactions energy: -509.387 where: short stacking energy: -219.594 Base-Backbone interact. energy: -0.336 local terms energy: -237.304195 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -37.002 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -713.379249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.379249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.379249 (E_RNA) where: Base-Base interactions energy: -496.911 where: short stacking energy: -201.337 Base-Backbone interact. energy: -2.476 local terms energy: -213.992202 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -684.936418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.936418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.936418 (E_RNA) where: Base-Base interactions energy: -481.078 where: short stacking energy: -190.646 Base-Backbone interact. energy: -0.714 local terms energy: -203.143634 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -45.862 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -571.246140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246140 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.845 local terms energy: -178.311642 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -40.925 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -584.121657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121657 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -180.817 Base-Backbone interact. energy: -0.569 local terms energy: -176.705645 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -42.033 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: 45 Temperature: 1.150000 Total energy: -574.606722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.606722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606722 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -154.957 Base-Backbone interact. energy: 0.372 local terms energy: -169.861431 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -523.392190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.392190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.392190 (E_RNA) where: Base-Base interactions energy: -333.695 where: short stacking energy: -169.627 Base-Backbone interact. energy: 1.761 local terms energy: -191.458041 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -42.314 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: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -396.051544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.051544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.051544 (E_RNA) where: Base-Base interactions energy: -253.197 where: short stacking energy: -108.495 Base-Backbone interact. energy: 0.972 local terms energy: -143.826120 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -364.507858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.507858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.507858 (E_RNA) where: Base-Base interactions energy: -223.244 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.450 local terms energy: -140.814071 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -335.602905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.602905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.602905 (E_RNA) where: Base-Base interactions energy: -205.302 where: short stacking energy: -104.053 Base-Backbone interact. energy: -0.370 local terms energy: -129.930798 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -716.329348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.329348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.329348 (E_RNA) where: Base-Base interactions energy: -502.073 where: short stacking energy: -217.769 Base-Backbone interact. energy: -0.949 local terms energy: -213.306598 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -705.525599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.525599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.525599 (E_RNA) where: Base-Base interactions energy: -500.066 where: short stacking energy: -219.404 Base-Backbone interact. energy: 1.409 local terms energy: -206.868985 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -696.969126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.969126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.969126 (E_RNA) where: Base-Base interactions energy: -494.096 where: short stacking energy: -214.232 Base-Backbone interact. energy: -1.068 local terms energy: -201.804956 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -52.162 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -572.780187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.780187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780187 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -181.020 Base-Backbone interact. energy: -0.565 local terms energy: -180.987067 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -38.623 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -616.146515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.146515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.146515 (E_RNA) where: Base-Base interactions energy: -434.342 where: short stacking energy: -187.407 Base-Backbone interact. energy: -1.160 local terms energy: -180.644748 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -40.451 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: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -537.350088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.350088 (E_RNA) where: Base-Base interactions energy: -357.599 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.923 local terms energy: -178.828080 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -32.191 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: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -532.157385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.157385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157385 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.061 local terms energy: -160.944099 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -395.090949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.090949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.090949 (E_RNA) where: Base-Base interactions energy: -244.981 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.464 local terms energy: -149.645264 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -354.574892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.574892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.574892 (E_RNA) where: Base-Base interactions energy: -235.247 where: short stacking energy: -134.983 Base-Backbone interact. energy: 3.752 local terms energy: -123.080229 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -320.582317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.582317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.582317 (E_RNA) where: Base-Base interactions energy: -193.109 where: short stacking energy: -97.243 Base-Backbone interact. energy: -1.457 local terms energy: -126.016526 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -726.256560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.256560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.256560 (E_RNA) where: Base-Base interactions energy: -506.170 where: short stacking energy: -216.869 Base-Backbone interact. energy: -1.345 local terms energy: -218.741229 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -718.998419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.998419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.998419 (E_RNA) where: Base-Base interactions energy: -502.046 where: short stacking energy: -201.669 Base-Backbone interact. energy: -1.680 local terms energy: -215.272256 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -681.576319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.576319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.576319 (E_RNA) where: Base-Base interactions energy: -487.612 where: short stacking energy: -211.307 Base-Backbone interact. energy: 1.716 local terms energy: -195.680341 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -628.121752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.121752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.121752 (E_RNA) where: Base-Base interactions energy: -448.810 where: short stacking energy: -185.782 Base-Backbone interact. energy: -0.723 local terms energy: -178.588886 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -34.785 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: 47 Temperature: 1.100000 Total energy: -568.618236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618236 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -180.833 Base-Backbone interact. energy: -0.300 local terms energy: -188.908652 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -546.978741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.978741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.978741 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.132 local terms energy: -172.419980 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -39.258 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: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -514.523915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523915 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -164.198 Base-Backbone interact. energy: -2.476 local terms energy: -163.483511 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -390.245200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.245200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.245200 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.602 local terms energy: -153.626817 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -325.365177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.365177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.365177 (E_RNA) where: Base-Base interactions energy: -181.130 where: short stacking energy: -96.392 Base-Backbone interact. energy: 0.582 local terms energy: -144.816451 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -303.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.419127 (E_RNA) where: Base-Base interactions energy: -171.822 where: short stacking energy: -74.872 Base-Backbone interact. energy: -0.327 local terms energy: -131.269650 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -4.405 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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -731.358444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.358444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.358444 (E_RNA) where: Base-Base interactions energy: -492.497 where: short stacking energy: -204.119 Base-Backbone interact. energy: -2.065 local terms energy: -236.797017 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -56.866 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -719.366518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.366518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.366518 (E_RNA) where: Base-Base interactions energy: -506.309 where: short stacking energy: -220.346 Base-Backbone interact. energy: -1.898 local terms energy: -211.159175 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -649.520911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.520911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.520911 (E_RNA) where: Base-Base interactions energy: -457.146 where: short stacking energy: -183.242 Base-Backbone interact. energy: -1.008 local terms energy: -191.366370 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -39.917 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: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -661.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.933698 (E_RNA) where: Base-Base interactions energy: -474.973 where: short stacking energy: -193.783 Base-Backbone interact. energy: -0.491 local terms energy: -186.470460 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -560.658015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658015 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -179.525 Base-Backbone interact. energy: -0.383 local terms energy: -199.300506 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -42.788 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -521.522796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.522796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.522796 (E_RNA) where: Base-Base interactions energy: -351.751 where: short stacking energy: -163.396 Base-Backbone interact. energy: -1.416 local terms energy: -168.356197 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -494.084967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.084967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.084967 (E_RNA) where: Base-Base interactions energy: -318.425 where: short stacking energy: -139.588 Base-Backbone interact. energy: 0.032 local terms energy: -175.691656 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -415.995197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.995197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.995197 (E_RNA) where: Base-Base interactions energy: -282.220 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.668 local terms energy: -133.106474 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -349.665058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.665058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.665058 (E_RNA) where: Base-Base interactions energy: -197.391 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.753 local terms energy: -151.521721 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -297.949155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.949155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.949155 (E_RNA) where: Base-Base interactions energy: -180.022 where: short stacking energy: -86.944 Base-Backbone interact. energy: -1.418 local terms energy: -116.509788 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -723.097711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.097711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.097711 (E_RNA) where: Base-Base interactions energy: -508.647 where: short stacking energy: -217.770 Base-Backbone interact. energy: -2.983 local terms energy: -211.468178 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -718.218598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.218598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.218598 (E_RNA) where: Base-Base interactions energy: -495.825 where: short stacking energy: -206.848 Base-Backbone interact. energy: 0.437 local terms energy: -222.830674 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -53.849 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -646.087286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.087286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.087286 (E_RNA) where: Base-Base interactions energy: -452.260 where: short stacking energy: -177.956 Base-Backbone interact. energy: -0.709 local terms energy: -193.118836 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -42.247 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: 49 Temperature: 1.050000 Total energy: -687.459352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.459352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.459352 (E_RNA) where: Base-Base interactions energy: -470.771 where: short stacking energy: -215.658 Base-Backbone interact. energy: -0.627 local terms energy: -216.060917 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -54.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -545.358624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358624 (E_RNA) where: Base-Base interactions energy: -355.082 where: short stacking energy: -181.677 Base-Backbone interact. energy: -1.330 local terms energy: -188.947136 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -532.982927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.982927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982927 (E_RNA) where: Base-Base interactions energy: -342.429 where: short stacking energy: -161.935 Base-Backbone interact. energy: 0.115 local terms energy: -190.668552 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -501.500699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.500699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500699 (E_RNA) where: Base-Base interactions energy: -339.007 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.849 local terms energy: -161.645172 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -420.400222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.400222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.400222 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -129.367 Base-Backbone interact. energy: 0.456 local terms energy: -152.200174 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -18.926 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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -344.070543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.070543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.070543 (E_RNA) where: Base-Base interactions energy: -190.579 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.507 local terms energy: -152.984561 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -25.219 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: 49 Temperature: 1.350000 Total energy: -273.078574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.078574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.078574 (E_RNA) where: Base-Base interactions energy: -150.133 where: short stacking energy: -81.423 Base-Backbone interact. energy: -1.047 local terms energy: -121.898329 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -8.008 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: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -744.230928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.230928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.230928 (E_RNA) where: Base-Base interactions energy: -520.534 where: short stacking energy: -223.244 Base-Backbone interact. energy: -1.694 local terms energy: -222.003146 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -716.795111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.795111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.795111 (E_RNA) where: Base-Base interactions energy: -518.000 where: short stacking energy: -230.069 Base-Backbone interact. energy: 1.209 local terms energy: -200.004664 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -690.090157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.090157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.090157 (E_RNA) where: Base-Base interactions energy: -490.553 where: short stacking energy: -220.697 Base-Backbone interact. energy: -0.535 local terms energy: -199.001852 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -51.335 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: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -621.944978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.944978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.944978 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -186.955 Base-Backbone interact. energy: -0.499 local terms energy: -192.749440 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -43.343 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: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -540.037542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.037542 (E_RNA) where: Base-Base interactions energy: -340.580 where: short stacking energy: -173.199 Base-Backbone interact. energy: -1.502 local terms energy: -197.955838 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -542.993302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.993302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993302 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.605 local terms energy: -165.293312 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -35.105 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -502.611929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.611929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611929 (E_RNA) where: Base-Base interactions energy: -342.369 where: short stacking energy: -140.432 Base-Backbone interact. energy: -3.391 local terms energy: -156.852152 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -36.449 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: 50 Temperature: 1.250000 Total energy: -409.022150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.022150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.022150 (E_RNA) where: Base-Base interactions energy: -266.319 where: short stacking energy: -126.498 Base-Backbone interact. energy: 2.250 local terms energy: -144.953037 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -341.141782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.141782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.141782 (E_RNA) where: Base-Base interactions energy: -217.231 where: short stacking energy: -109.322 Base-Backbone interact. energy: 0.633 local terms energy: -124.543298 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -289.543108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.543108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.543108 (E_RNA) where: Base-Base interactions energy: -171.770 where: short stacking energy: -75.203 Base-Backbone interact. energy: -1.342 local terms energy: -116.431761 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: 5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -739.287844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.287844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.287844 (E_RNA) where: Base-Base interactions energy: -516.657 where: short stacking energy: -226.684 Base-Backbone interact. energy: -1.914 local terms energy: -220.716993 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -709.819646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.819646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.819646 (E_RNA) where: Base-Base interactions energy: -509.870 where: short stacking energy: -198.582 Base-Backbone interact. energy: -1.643 local terms energy: -198.306440 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -703.887392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.887392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.887392 (E_RNA) where: Base-Base interactions energy: -499.517 where: short stacking energy: -217.314 Base-Backbone interact. energy: -0.804 local terms energy: -203.566783 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -54.014 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: 51 Temperature: 1.050000 Total energy: -611.128860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.128860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.128860 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -177.345 Base-Backbone interact. energy: -0.359 local terms energy: -186.132266 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -42.032 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -534.260882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.260882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.260882 (E_RNA) where: Base-Base interactions energy: -347.117 where: short stacking energy: -173.047 Base-Backbone interact. energy: 0.876 local terms energy: -188.019846 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -553.781403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.781403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.781403 (E_RNA) where: Base-Base interactions energy: -368.484 where: short stacking energy: -169.785 Base-Backbone interact. energy: 1.131 local terms energy: -186.429304 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -48.114 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -515.404211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.404211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.404211 (E_RNA) where: Base-Base interactions energy: -338.610 where: short stacking energy: -159.670 Base-Backbone interact. energy: 0.004 local terms energy: -176.798027 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -40.786 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -368.373664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.373664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.373664 (E_RNA) where: Base-Base interactions energy: -229.507 where: short stacking energy: -129.756 Base-Backbone interact. energy: 0.043 local terms energy: -138.909699 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -389.658477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.658477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.658477 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -105.872 Base-Backbone interact. energy: -0.897 local terms energy: -147.449096 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -12.033 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: 51 Temperature: 1.350000 Total energy: -272.812168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.812168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.812168 (E_RNA) where: Base-Base interactions energy: -152.429 where: short stacking energy: -103.069 Base-Backbone interact. energy: 1.114 local terms energy: -121.496559 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -727.056926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.056926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.056926 (E_RNA) where: Base-Base interactions energy: -519.338 where: short stacking energy: -215.474 Base-Backbone interact. energy: 0.131 local terms energy: -207.849989 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -723.354460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.354460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.354460 (E_RNA) where: Base-Base interactions energy: -509.459 where: short stacking energy: -222.068 Base-Backbone interact. energy: -1.567 local terms energy: -212.328171 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -53.779 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -697.148946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.148946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.148946 (E_RNA) where: Base-Base interactions energy: -480.091 where: short stacking energy: -213.940 Base-Backbone interact. energy: -1.177 local terms energy: -215.881589 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -52.662 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -613.404560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.404560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404560 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -184.804 Base-Backbone interact. energy: -1.770 local terms energy: -192.318649 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -37.938 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: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -577.785513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.785513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.785513 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.628 local terms energy: -196.939366 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -559.837639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837639 (E_RNA) where: Base-Base interactions energy: -357.156 where: short stacking energy: -173.453 Base-Backbone interact. energy: -0.248 local terms energy: -202.433392 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -46.025 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: 52 Temperature: 1.200000 Total energy: -526.322826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322826 (E_RNA) where: Base-Base interactions energy: -355.412 where: short stacking energy: -173.059 Base-Backbone interact. energy: -1.070 local terms energy: -169.840880 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -35.243 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: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -406.949727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.949727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.949727 (E_RNA) where: Base-Base interactions energy: -259.805 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.274 local terms energy: -146.871047 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -365.459290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.459290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.459290 (E_RNA) where: Base-Base interactions energy: -221.477 where: short stacking energy: -100.044 Base-Backbone interact. energy: -1.143 local terms energy: -142.840132 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -9.085 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -336.347217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.347217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.347217 (E_RNA) where: Base-Base interactions energy: -210.404 where: short stacking energy: -102.123 Base-Backbone interact. energy: -1.116 local terms energy: -124.826773 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -729.047582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.047582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.047582 (E_RNA) where: Base-Base interactions energy: -510.313 where: short stacking energy: -224.428 Base-Backbone interact. energy: -0.847 local terms energy: -217.886839 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -52.969 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -730.611384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.611384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.611384 (E_RNA) where: Base-Base interactions energy: -497.544 where: short stacking energy: -220.057 Base-Backbone interact. energy: -1.573 local terms energy: -231.493983 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -62.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -684.364635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.364635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.364635 (E_RNA) where: Base-Base interactions energy: -490.983 where: short stacking energy: -208.396 Base-Backbone interact. energy: -1.851 local terms energy: -191.530019 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -603.050821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050821 (E_RNA) where: Base-Base interactions energy: -400.816 where: short stacking energy: -171.805 Base-Backbone interact. energy: 0.469 local terms energy: -202.703461 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -618.200555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.200555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.200555 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -188.434 Base-Backbone interact. energy: -1.309 local terms energy: -185.618335 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -526.831397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831397 (E_RNA) where: Base-Base interactions energy: -347.502 where: short stacking energy: -177.684 Base-Backbone interact. energy: -1.480 local terms energy: -177.849801 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -532.692313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.692313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.692313 (E_RNA) where: Base-Base interactions energy: -350.965 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.333 local terms energy: -181.393780 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -474.255097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.255097 (E_RNA) where: Base-Base interactions energy: -311.608 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.487 local terms energy: -162.159631 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -361.999141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.999141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.999141 (E_RNA) where: Base-Base interactions energy: -221.294 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.370 local terms energy: -140.335982 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -339.969216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.969216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.969216 (E_RNA) where: Base-Base interactions energy: -199.669 where: short stacking energy: -96.083 Base-Backbone interact. energy: 1.970 local terms energy: -142.270395 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -731.693390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.693390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.693390 (E_RNA) where: Base-Base interactions energy: -508.775 where: short stacking energy: -221.750 Base-Backbone interact. energy: -0.151 local terms energy: -222.767611 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -56.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -729.760362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.760362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.760362 (E_RNA) where: Base-Base interactions energy: -513.059 where: short stacking energy: -226.757 Base-Backbone interact. energy: -1.166 local terms energy: -215.535207 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -700.185567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.185567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.185567 (E_RNA) where: Base-Base interactions energy: -494.526 where: short stacking energy: -212.707 Base-Backbone interact. energy: -1.197 local terms energy: -204.462722 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -27.356 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -583.161037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161037 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -195.518 Base-Backbone interact. energy: -0.168 local terms energy: -186.548315 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -628.667482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.667482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.667482 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -180.246 Base-Backbone interact. energy: -2.858 local terms energy: -194.990801 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -44.082 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -495.628325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.628325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.628325 (E_RNA) where: Base-Base interactions energy: -320.239 where: short stacking energy: -146.276 Base-Backbone interact. energy: -1.189 local terms energy: -174.200339 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -509.064841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.064841 (E_RNA) where: Base-Base interactions energy: -330.524 where: short stacking energy: -132.254 Base-Backbone interact. energy: 0.029 local terms energy: -178.569455 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -500.393193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.393193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.393193 (E_RNA) where: Base-Base interactions energy: -331.499 where: short stacking energy: -149.493 Base-Backbone interact. energy: -1.531 local terms energy: -167.363090 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -20.707 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -380.669988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.669988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.669988 (E_RNA) where: Base-Base interactions energy: -244.690 where: short stacking energy: -125.182 Base-Backbone interact. energy: -0.654 local terms energy: -135.326313 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -23.997 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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -359.060422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.060422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.060422 (E_RNA) where: Base-Base interactions energy: -213.965 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.277 local terms energy: -144.818971 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -723.025315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.025315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.025315 (E_RNA) where: Base-Base interactions energy: -506.942 where: short stacking energy: -225.749 Base-Backbone interact. energy: -0.517 local terms energy: -215.566859 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -701.452514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.452514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.452514 (E_RNA) where: Base-Base interactions energy: -493.061 where: short stacking energy: -206.829 Base-Backbone interact. energy: -0.973 local terms energy: -207.418597 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -694.849842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.849842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.849842 (E_RNA) where: Base-Base interactions energy: -490.336 where: short stacking energy: -210.845 Base-Backbone interact. energy: 1.099 local terms energy: -205.613403 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -624.369649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.369649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.369649 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -175.031 Base-Backbone interact. energy: 0.381 local terms energy: -187.886129 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -569.606819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606819 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -169.767 Base-Backbone interact. energy: -1.780 local terms energy: -171.227283 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -40.901 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -540.553809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.553809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.553809 (E_RNA) where: Base-Base interactions energy: -362.180 where: short stacking energy: -177.920 Base-Backbone interact. energy: 0.707 local terms energy: -179.080997 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -486.610837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.610837 (E_RNA) where: Base-Base interactions energy: -319.171 where: short stacking energy: -153.769 Base-Backbone interact. energy: -1.101 local terms energy: -166.338926 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -489.914816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.914816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.914816 (E_RNA) where: Base-Base interactions energy: -346.386 where: short stacking energy: -135.465 Base-Backbone interact. energy: -2.604 local terms energy: -140.924978 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -24.180 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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -410.397886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.397886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.397886 (E_RNA) where: Base-Base interactions energy: -276.548 where: short stacking energy: -117.760 Base-Backbone interact. energy: -1.059 local terms energy: -132.790206 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -16.936 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: 55 Temperature: 1.350000 Total energy: -329.098318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098318 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -97.190 Base-Backbone interact. energy: -1.022 local terms energy: -135.126808 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -12.650 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: 56 Temperature: 0.900000 Total energy: -724.316756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.316756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.316756 (E_RNA) where: Base-Base interactions energy: -501.924 where: short stacking energy: -220.464 Base-Backbone interact. energy: -1.008 local terms energy: -221.384725 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -33.238 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: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -705.441300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.441300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.441300 (E_RNA) where: Base-Base interactions energy: -491.183 where: short stacking energy: -206.452 Base-Backbone interact. energy: -2.922 local terms energy: -211.336276 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -657.238613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.238613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.238613 (E_RNA) where: Base-Base interactions energy: -459.241 where: short stacking energy: -203.963 Base-Backbone interact. energy: -2.197 local terms energy: -195.799992 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -45.420 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -688.180458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.180458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.180458 (E_RNA) where: Base-Base interactions energy: -494.954 where: short stacking energy: -211.439 Base-Backbone interact. energy: -1.682 local terms energy: -191.544662 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -559.293538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293538 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -155.708 Base-Backbone interact. energy: 0.649 local terms energy: -172.873770 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -43.006 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: 56 Temperature: 1.150000 Total energy: -572.326801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.326801 (E_RNA) where: Base-Base interactions energy: -389.933 where: short stacking energy: -167.721 Base-Backbone interact. energy: -1.507 local terms energy: -180.887214 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -533.117514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117514 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -151.969 Base-Backbone interact. energy: -1.544 local terms energy: -150.952890 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -17.008 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -485.117941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.117941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.117941 (E_RNA) where: Base-Base interactions energy: -294.694 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.585 local terms energy: -189.838862 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -422.729752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.729752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.729752 (E_RNA) where: Base-Base interactions energy: -283.081 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.622 local terms energy: -139.026281 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -376.456488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.456488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.456488 (E_RNA) where: Base-Base interactions energy: -241.912 where: short stacking energy: -128.739 Base-Backbone interact. energy: -3.068 local terms energy: -131.475930 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -724.908337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.908337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.908337 (E_RNA) where: Base-Base interactions energy: -506.553 where: short stacking energy: -211.347 Base-Backbone interact. energy: -0.692 local terms energy: -217.662981 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -712.740844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.740844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.740844 (E_RNA) where: Base-Base interactions energy: -502.046 where: short stacking energy: -204.243 Base-Backbone interact. energy: -3.117 local terms energy: -207.578017 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -648.877594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.877594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.877594 (E_RNA) where: Base-Base interactions energy: -453.352 where: short stacking energy: -190.058 Base-Backbone interact. energy: -1.528 local terms energy: -193.997999 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -683.974065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.974065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.974065 (E_RNA) where: Base-Base interactions energy: -484.976 where: short stacking energy: -204.147 Base-Backbone interact. energy: 4.661 local terms energy: -203.659710 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -542.735305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.735305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735305 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -171.402 Base-Backbone interact. energy: -1.355 local terms energy: -186.928116 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -564.663567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.663567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.663567 (E_RNA) where: Base-Base interactions energy: -391.893 where: short stacking energy: -157.696 Base-Backbone interact. energy: 0.346 local terms energy: -173.116479 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -571.233197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.233197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233197 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -171.782 Base-Backbone interact. energy: -2.031 local terms energy: -186.318840 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -42.457 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -508.400684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.400684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.400684 (E_RNA) where: Base-Base interactions energy: -348.989 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.357 local terms energy: -159.054784 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -420.412767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.412767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.412767 (E_RNA) where: Base-Base interactions energy: -270.638 where: short stacking energy: -117.711 Base-Backbone interact. energy: -2.212 local terms energy: -147.562226 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -338.714412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.714412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.714412 (E_RNA) where: Base-Base interactions energy: -207.455 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.775 local terms energy: -130.484398 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -727.031385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.031385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.031385 (E_RNA) where: Base-Base interactions energy: -514.529 where: short stacking energy: -201.453 Base-Backbone interact. energy: 0.446 local terms energy: -212.948636 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -53.564 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: 58 Temperature: 0.950000 Total energy: -705.771329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.771329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.771329 (E_RNA) where: Base-Base interactions energy: -486.192 where: short stacking energy: -209.525 Base-Backbone interact. energy: -1.570 local terms energy: -218.009227 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -706.322394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.322394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.322394 (E_RNA) where: Base-Base interactions energy: -490.884 where: short stacking energy: -199.290 Base-Backbone interact. energy: -1.563 local terms energy: -213.875716 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -636.366895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.366895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.366895 (E_RNA) where: Base-Base interactions energy: -459.515 where: short stacking energy: -180.607 Base-Backbone interact. energy: -1.617 local terms energy: -175.234367 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -40.347 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -562.102294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.102294 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -176.249 Base-Backbone interact. energy: -0.955 local terms energy: -177.684230 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -607.435666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.435666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.435666 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.713 local terms energy: -180.999079 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -542.571399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571399 (E_RNA) where: Base-Base interactions energy: -366.139 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.674 local terms energy: -175.758863 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -34.210 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: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -522.050834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.050834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050834 (E_RNA) where: Base-Base interactions energy: -361.844 where: short stacking energy: -146.870 Base-Backbone interact. energy: 1.289 local terms energy: -161.495152 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -34.543 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -448.778525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.778525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.778525 (E_RNA) where: Base-Base interactions energy: -300.104 where: short stacking energy: -117.060 Base-Backbone interact. energy: 0.874 local terms energy: -149.548285 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -341.266436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.266436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.266436 (E_RNA) where: Base-Base interactions energy: -202.550 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.733 local terms energy: -137.983256 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -736.833400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.833400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.833400 (E_RNA) where: Base-Base interactions energy: -523.717 where: short stacking energy: -209.266 Base-Backbone interact. energy: -0.702 local terms energy: -212.413985 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.707 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -710.947201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.947201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.947201 (E_RNA) where: Base-Base interactions energy: -500.397 where: short stacking energy: -227.337 Base-Backbone interact. energy: -1.131 local terms energy: -209.418877 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -701.618382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.618382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.618382 (E_RNA) where: Base-Base interactions energy: -493.819 where: short stacking energy: -202.389 Base-Backbone interact. energy: -1.639 local terms energy: -206.160737 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -637.425189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.425189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.425189 (E_RNA) where: Base-Base interactions energy: -459.975 where: short stacking energy: -179.650 Base-Backbone interact. energy: -0.344 local terms energy: -177.106346 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -32.613 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -524.249190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.249190 (E_RNA) where: Base-Base interactions energy: -349.765 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.289 local terms energy: -174.195535 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -608.404607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.404607 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -175.438 Base-Backbone interact. energy: -1.478 local terms energy: -187.987880 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -581.877330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877330 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -176.989 Base-Backbone interact. energy: -2.087 local terms energy: -168.071138 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -40.555 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: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -433.511680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.511680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.511680 (E_RNA) where: Base-Base interactions energy: -276.763 where: short stacking energy: -128.530 Base-Backbone interact. energy: 0.219 local terms energy: -156.968101 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -482.036737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.036737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.036737 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -149.526 Base-Backbone interact. energy: 5.264 local terms energy: -145.144291 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -340.850010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850010 (E_RNA) where: Base-Base interactions energy: -207.065 where: short stacking energy: -118.367 Base-Backbone interact. energy: 1.577 local terms energy: -135.361867 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -15.003 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: 60 Temperature: 0.900000 Total energy: -746.794336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.794336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.794336 (E_RNA) where: Base-Base interactions energy: -529.094 where: short stacking energy: -199.755 Base-Backbone interact. energy: -1.330 local terms energy: -216.370303 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -698.775268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.775268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.775268 (E_RNA) where: Base-Base interactions energy: -486.650 where: short stacking energy: -207.734 Base-Backbone interact. energy: 0.245 local terms energy: -212.370709 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -50.764 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -712.361837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.361837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.361837 (E_RNA) where: Base-Base interactions energy: -492.873 where: short stacking energy: -212.021 Base-Backbone interact. energy: -2.295 local terms energy: -217.194201 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -640.997487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.997487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.997487 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.690 local terms energy: -185.839663 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -31.923 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -619.664237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.664237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.664237 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -199.923 Base-Backbone interact. energy: -1.428 local terms energy: -188.453703 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -43.875 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -531.409997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.409997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409997 (E_RNA) where: Base-Base interactions energy: -344.534 where: short stacking energy: -137.771 Base-Backbone interact. energy: -2.938 local terms energy: -183.938333 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -34.777 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -565.566952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.566952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566952 (E_RNA) where: Base-Base interactions energy: -406.392 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.451 local terms energy: -158.723900 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -37.241 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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -435.865825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.865825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.865825 (E_RNA) where: Base-Base interactions energy: -273.796 where: short stacking energy: -126.683 Base-Backbone interact. energy: 0.965 local terms energy: -163.034239 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -494.461424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.461424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.461424 (E_RNA) where: Base-Base interactions energy: -330.016 where: short stacking energy: -143.627 Base-Backbone interact. energy: -0.784 local terms energy: -163.661277 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -313.784005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.784005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.784005 (E_RNA) where: Base-Base interactions energy: -163.435 where: short stacking energy: -83.159 Base-Backbone interact. energy: -0.676 local terms energy: -149.672890 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -8.057 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -736.790082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.790082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.790082 (E_RNA) where: Base-Base interactions energy: -537.226 where: short stacking energy: -214.186 Base-Backbone interact. energy: -1.598 local terms energy: -197.965988 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -695.223106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.223106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.223106 (E_RNA) where: Base-Base interactions energy: -478.327 where: short stacking energy: -211.366 Base-Backbone interact. energy: -1.104 local terms energy: -215.791962 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -708.395704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.395704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.395704 (E_RNA) where: Base-Base interactions energy: -507.854 where: short stacking energy: -205.233 Base-Backbone interact. energy: 0.179 local terms energy: -200.721367 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -636.603643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.603643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.603643 (E_RNA) where: Base-Base interactions energy: -457.514 where: short stacking energy: -183.594 Base-Backbone interact. energy: -0.365 local terms energy: -178.724732 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -38.773 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: 61 Temperature: 1.100000 Total energy: -619.169495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.169495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.169495 (E_RNA) where: Base-Base interactions energy: -428.201 where: short stacking energy: -171.798 Base-Backbone interact. energy: -1.827 local terms energy: -189.140687 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -590.885004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885004 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -170.738 Base-Backbone interact. energy: -0.800 local terms energy: -181.053045 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -552.963290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963290 (E_RNA) where: Base-Base interactions energy: -369.587 where: short stacking energy: -164.793 Base-Backbone interact. energy: 0.509 local terms energy: -183.885129 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -38.972 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -492.403995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.403995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.403995 (E_RNA) where: Base-Base interactions energy: -328.907 where: short stacking energy: -135.151 Base-Backbone interact. energy: -1.748 local terms energy: -161.749374 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -411.206179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.206179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.206179 (E_RNA) where: Base-Base interactions energy: -258.041 where: short stacking energy: -114.490 Base-Backbone interact. energy: -1.434 local terms energy: -151.731979 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -359.365349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.365349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.365349 (E_RNA) where: Base-Base interactions energy: -219.377 where: short stacking energy: -116.147 Base-Backbone interact. energy: 0.058 local terms energy: -140.046049 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -726.007582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.007582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.007582 (E_RNA) where: Base-Base interactions energy: -506.770 where: short stacking energy: -191.424 Base-Backbone interact. energy: -3.831 local terms energy: -215.406514 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -700.895719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.895719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.895719 (E_RNA) where: Base-Base interactions energy: -495.622 where: short stacking energy: -210.632 Base-Backbone interact. energy: -0.840 local terms energy: -204.433700 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -50.634 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -702.938080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.938080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.938080 (E_RNA) where: Base-Base interactions energy: -488.051 where: short stacking energy: -208.060 Base-Backbone interact. energy: -1.884 local terms energy: -213.003036 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -50.136 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -635.675625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.675625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.675625 (E_RNA) where: Base-Base interactions energy: -438.160 where: short stacking energy: -173.650 Base-Backbone interact. energy: -1.741 local terms energy: -195.774427 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -623.468135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.468135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.468135 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -180.317 Base-Backbone interact. energy: -2.144 local terms energy: -194.248525 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -577.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441393 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -157.770 Base-Backbone interact. energy: -1.402 local terms energy: -182.936273 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -39.341 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -613.884865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.884865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.884865 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -178.485 Base-Backbone interact. energy: -1.588 local terms energy: -195.415283 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -46.956 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: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -516.167759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.167759 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -156.636 Base-Backbone interact. energy: 2.148 local terms energy: -155.602518 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -33.851 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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -439.444581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.444581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.444581 (E_RNA) where: Base-Base interactions energy: -277.041 where: short stacking energy: -139.255 Base-Backbone interact. energy: -2.211 local terms energy: -160.192526 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -356.211316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.211316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.211316 (E_RNA) where: Base-Base interactions energy: -222.979 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.513 local terms energy: -132.719944 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -10.234 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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -725.197051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.197051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.197051 (E_RNA) where: Base-Base interactions energy: -509.593 where: short stacking energy: -208.938 Base-Backbone interact. energy: -1.938 local terms energy: -213.666226 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -713.524473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.524473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.524473 (E_RNA) where: Base-Base interactions energy: -511.717 where: short stacking energy: -214.119 Base-Backbone interact. energy: 0.389 local terms energy: -202.196371 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -698.036174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.036174 (E_RNA) where: Base-Base interactions energy: -504.277 where: short stacking energy: -217.051 Base-Backbone interact. energy: -0.935 local terms energy: -192.823891 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -686.152408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.152408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.152408 (E_RNA) where: Base-Base interactions energy: -467.827 where: short stacking energy: -194.951 Base-Backbone interact. energy: -1.194 local terms energy: -217.131991 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -53.234 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: 63 Temperature: 1.100000 Total energy: -624.868912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.868912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.868912 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -184.162 Base-Backbone interact. energy: -0.980 local terms energy: -188.628303 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -598.658257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.658257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658257 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.364 local terms energy: -178.590536 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -583.497819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.497819 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -170.413 Base-Backbone interact. energy: -3.398 local terms energy: -167.487327 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -37.307 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -503.062838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.062838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.062838 (E_RNA) where: Base-Base interactions energy: -332.685 where: short stacking energy: -152.054 Base-Backbone interact. energy: -1.231 local terms energy: -169.146983 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -39.349 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: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -422.274526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.274526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.274526 (E_RNA) where: Base-Base interactions energy: -275.873 where: short stacking energy: -128.283 Base-Backbone interact. energy: -0.628 local terms energy: -145.772987 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -17.682 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: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -334.217316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.217316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.217316 (E_RNA) where: Base-Base interactions energy: -197.561 where: short stacking energy: -93.582 Base-Backbone interact. energy: 2.310 local terms energy: -138.966943 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -726.345665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.345665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.345665 (E_RNA) where: Base-Base interactions energy: -505.029 where: short stacking energy: -217.366 Base-Backbone interact. energy: -1.201 local terms energy: -220.115747 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -56.455 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -709.889306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.889306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.889306 (E_RNA) where: Base-Base interactions energy: -519.818 where: short stacking energy: -209.855 Base-Backbone interact. energy: -0.542 local terms energy: -189.529379 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -697.627088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.627088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.627088 (E_RNA) where: Base-Base interactions energy: -492.408 where: short stacking energy: -203.184 Base-Backbone interact. energy: 0.867 local terms energy: -206.086546 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -655.615679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.615679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.615679 (E_RNA) where: Base-Base interactions energy: -458.595 where: short stacking energy: -193.548 Base-Backbone interact. energy: -0.742 local terms energy: -196.278544 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -28.750 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: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -644.535620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.535620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.535620 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -200.553 Base-Backbone interact. energy: -0.443 local terms energy: -195.343435 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -34.169 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -612.616178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.616178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.616178 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -159.139 Base-Backbone interact. energy: 0.097 local terms energy: -187.957345 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -574.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.021827 (E_RNA) where: Base-Base interactions energy: -395.996 where: short stacking energy: -163.581 Base-Backbone interact. energy: -2.269 local terms energy: -175.756972 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -39.962 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: 64 Temperature: 1.250000 Total energy: -513.249739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.249739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.249739 (E_RNA) where: Base-Base interactions energy: -342.865 where: short stacking energy: -149.086 Base-Backbone interact. energy: 2.264 local terms energy: -172.648006 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -368.035151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.035151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.035151 (E_RNA) where: Base-Base interactions energy: -225.954 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.670 local terms energy: -141.411137 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -358.936104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.936104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.936104 (E_RNA) where: Base-Base interactions energy: -216.412 where: short stacking energy: -88.826 Base-Backbone interact. energy: 0.567 local terms energy: -143.091140 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -729.356548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.356548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.356548 (E_RNA) where: Base-Base interactions energy: -511.107 where: short stacking energy: -207.827 Base-Backbone interact. energy: -1.676 local terms energy: -216.574198 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -702.036099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.036099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.036099 (E_RNA) where: Base-Base interactions energy: -493.136 where: short stacking energy: -212.375 Base-Backbone interact. energy: 2.444 local terms energy: -211.343442 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -696.656406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.656406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.656406 (E_RNA) where: Base-Base interactions energy: -477.574 where: short stacking energy: -204.822 Base-Backbone interact. energy: -1.694 local terms energy: -217.388070 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -670.989827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.989827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.989827 (E_RNA) where: Base-Base interactions energy: -459.870 where: short stacking energy: -202.665 Base-Backbone interact. energy: -0.721 local terms energy: -210.398908 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -51.328 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -629.286730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.286730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.286730 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -183.095 Base-Backbone interact. energy: 1.687 local terms energy: -195.960462 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -40.810 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -596.038081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038081 (E_RNA) where: Base-Base interactions energy: -410.299 where: short stacking energy: -164.619 Base-Backbone interact. energy: -4.371 local terms energy: -181.368082 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -576.580650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.580650 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.350 local terms energy: -178.567842 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -36.986 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -532.880462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.880462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.880462 (E_RNA) where: Base-Base interactions energy: -353.909 where: short stacking energy: -150.608 Base-Backbone interact. energy: -1.252 local terms energy: -177.719707 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -358.034996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.034996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.034996 (E_RNA) where: Base-Base interactions energy: -204.709 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.702 local terms energy: -152.624408 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -334.181179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.181179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.181179 (E_RNA) where: Base-Base interactions energy: -213.520 where: short stacking energy: -104.722 Base-Backbone interact. energy: 1.188 local terms energy: -121.848730 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -740.607013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.607013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.607013 (E_RNA) where: Base-Base interactions energy: -507.427 where: short stacking energy: -215.227 Base-Backbone interact. energy: 0.181 local terms energy: -233.361592 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -55.224 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: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -698.398423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.398423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.398423 (E_RNA) where: Base-Base interactions energy: -495.918 where: short stacking energy: -198.763 Base-Backbone interact. energy: -2.475 local terms energy: -200.006026 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -703.160343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.160343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.160343 (E_RNA) where: Base-Base interactions energy: -489.435 where: short stacking energy: -214.831 Base-Backbone interact. energy: -0.118 local terms energy: -213.607867 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -671.116346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.116346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.116346 (E_RNA) where: Base-Base interactions energy: -465.448 where: short stacking energy: -197.241 Base-Backbone interact. energy: 1.316 local terms energy: -206.984060 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -49.445 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -629.229684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.229684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.229684 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -182.129 Base-Backbone interact. energy: -2.336 local terms energy: -190.757197 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -605.001666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.001666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.001666 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -182.628 Base-Backbone interact. energy: -0.411 local terms energy: -178.564153 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -585.791821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.791821 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.623 local terms energy: -167.875822 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -552.442750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442750 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -163.070 Base-Backbone interact. energy: -1.041 local terms energy: -179.719098 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -37.439 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: 66 Temperature: 1.300000 Total energy: -348.397989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.397989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.397989 (E_RNA) where: Base-Base interactions energy: -215.293 where: short stacking energy: -101.109 Base-Backbone interact. energy: 0.162 local terms energy: -133.267410 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -15.362 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: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -388.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.994751 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -111.912 Base-Backbone interact. energy: 0.340 local terms energy: -135.087101 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -13.953 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: 67 Temperature: 0.900000 Total energy: -750.705371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.705371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.705371 (E_RNA) where: Base-Base interactions energy: -532.327 where: short stacking energy: -217.695 Base-Backbone interact. energy: -2.466 local terms energy: -215.912052 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -722.626757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.626757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.626757 (E_RNA) where: Base-Base interactions energy: -504.794 where: short stacking energy: -207.831 Base-Backbone interact. energy: -0.436 local terms energy: -217.396701 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -53.330 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -679.798280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.798280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.798280 (E_RNA) where: Base-Base interactions energy: -479.681 where: short stacking energy: -205.321 Base-Backbone interact. energy: -0.992 local terms energy: -199.125031 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -50.092 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -683.018518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.018518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.018518 (E_RNA) where: Base-Base interactions energy: -492.360 where: short stacking energy: -201.797 Base-Backbone interact. energy: -0.563 local terms energy: -190.095608 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -626.271597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.271597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.271597 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.610 local terms energy: -190.164933 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -558.505298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505298 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -150.500 Base-Backbone interact. energy: -1.691 local terms energy: -178.246060 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -592.669433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669433 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -166.961 Base-Backbone interact. energy: -2.772 local terms energy: -179.599969 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -523.876371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.876371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.876371 (E_RNA) where: Base-Base interactions energy: -350.248 where: short stacking energy: -152.712 Base-Backbone interact. energy: 1.534 local terms energy: -175.162537 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -343.666895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.666895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.666895 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.886 local terms energy: -121.550576 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -350.623585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.623585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.623585 (E_RNA) where: Base-Base interactions energy: -201.672 where: short stacking energy: -104.673 Base-Backbone interact. energy: 1.336 local terms energy: -150.287467 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -764.794232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.794232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.794232 (E_RNA) where: Base-Base interactions energy: -561.519 where: short stacking energy: -230.067 Base-Backbone interact. energy: -1.934 local terms energy: -201.341621 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -52.160 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: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -703.544127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.544127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.544127 (E_RNA) where: Base-Base interactions energy: -483.304 where: short stacking energy: -217.306 Base-Backbone interact. energy: 1.147 local terms energy: -221.387541 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -714.091529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.091529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.091529 (E_RNA) where: Base-Base interactions energy: -504.861 where: short stacking energy: -218.198 Base-Backbone interact. energy: -1.368 local terms energy: -207.861663 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -690.886894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.886894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.886894 (E_RNA) where: Base-Base interactions energy: -469.923 where: short stacking energy: -205.078 Base-Backbone interact. energy: -1.578 local terms energy: -219.385500 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -594.908702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908702 (E_RNA) where: Base-Base interactions energy: -406.178 where: short stacking energy: -188.499 Base-Backbone interact. energy: -0.836 local terms energy: -187.894922 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -599.171212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.171212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171212 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -172.031 Base-Backbone interact. energy: 0.393 local terms energy: -182.539473 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -45.213 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: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -607.392755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.392755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.392755 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -188.413 Base-Backbone interact. energy: -0.485 local terms energy: -186.028486 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -531.164858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.164858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164858 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.226 local terms energy: -155.446389 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -30.659 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: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -364.025534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.025534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.025534 (E_RNA) where: Base-Base interactions energy: -223.485 where: short stacking energy: -92.980 Base-Backbone interact. energy: 0.580 local terms energy: -141.120043 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -332.037631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.037631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.037631 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.138 local terms energy: -120.922033 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -756.566113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.566113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.566113 (E_RNA) where: Base-Base interactions energy: -548.002 where: short stacking energy: -221.662 Base-Backbone interact. energy: -0.404 local terms energy: -208.159559 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -719.281217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.281217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.281217 (E_RNA) where: Base-Base interactions energy: -504.971 where: short stacking energy: -212.735 Base-Backbone interact. energy: -0.340 local terms energy: -213.970022 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -700.503556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.503556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.503556 (E_RNA) where: Base-Base interactions energy: -480.374 where: short stacking energy: -225.243 Base-Backbone interact. energy: -3.295 local terms energy: -216.834106 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -695.540508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.540508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.540508 (E_RNA) where: Base-Base interactions energy: -489.852 where: short stacking energy: -218.825 Base-Backbone interact. energy: -0.933 local terms energy: -204.755478 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -62.212 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -565.669825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.669825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669825 (E_RNA) where: Base-Base interactions energy: -380.927 where: short stacking energy: -171.326 Base-Backbone interact. energy: 0.671 local terms energy: -185.413339 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -23.565 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: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -597.267455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.267455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267455 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -183.059 Base-Backbone interact. energy: -1.632 local terms energy: -181.355182 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -598.108113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.108113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108113 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -175.460 Base-Backbone interact. energy: -0.660 local terms energy: -184.823181 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -519.717918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.717918 (E_RNA) where: Base-Base interactions energy: -354.239 where: short stacking energy: -155.015 Base-Backbone interact. energy: -1.077 local terms energy: -164.402431 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -34.131 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -368.189947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.189947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.189947 (E_RNA) where: Base-Base interactions energy: -225.131 where: short stacking energy: -110.416 Base-Backbone interact. energy: 1.297 local terms energy: -144.356633 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -345.393724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.393724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.393724 (E_RNA) where: Base-Base interactions energy: -205.995 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.661 local terms energy: -138.737113 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -734.225696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.225696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.225696 (E_RNA) where: Base-Base interactions energy: -521.634 where: short stacking energy: -228.465 Base-Backbone interact. energy: -1.318 local terms energy: -211.273637 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -56.368 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: 70 Temperature: 0.950000 Total energy: -737.453638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.453638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.453638 (E_RNA) where: Base-Base interactions energy: -522.143 where: short stacking energy: -214.017 Base-Backbone interact. energy: 0.664 local terms energy: -215.975208 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -717.982455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.982455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.982455 (E_RNA) where: Base-Base interactions energy: -488.159 where: short stacking energy: -208.175 Base-Backbone interact. energy: -1.961 local terms energy: -227.862178 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -58.570 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -659.410783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.410783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.410783 (E_RNA) where: Base-Base interactions energy: -464.170 where: short stacking energy: -197.799 Base-Backbone interact. energy: -0.617 local terms energy: -194.624208 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -598.108738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.108738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108738 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -180.232 Base-Backbone interact. energy: -1.950 local terms energy: -175.110773 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -571.824218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.824218 (E_RNA) where: Base-Base interactions energy: -377.256 where: short stacking energy: -167.453 Base-Backbone interact. energy: -1.126 local terms energy: -193.442061 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -42.842 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -573.358686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358686 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -172.215 Base-Backbone interact. energy: -2.273 local terms energy: -162.680404 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -36.115 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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -539.075390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.075390 (E_RNA) where: Base-Base interactions energy: -368.540 where: short stacking energy: -157.561 Base-Backbone interact. energy: 0.505 local terms energy: -171.041004 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -363.034314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.034314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.034314 (E_RNA) where: Base-Base interactions energy: -228.800 where: short stacking energy: -100.673 Base-Backbone interact. energy: -1.086 local terms energy: -133.147993 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -16.483 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -333.336828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.336828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336828 (E_RNA) where: Base-Base interactions energy: -206.189 where: short stacking energy: -104.707 Base-Backbone interact. energy: -1.165 local terms energy: -125.983015 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -718.383055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.383055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.383055 (E_RNA) where: Base-Base interactions energy: -515.410 where: short stacking energy: -208.020 Base-Backbone interact. energy: -2.397 local terms energy: -200.576203 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -728.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.451656 (E_RNA) where: Base-Base interactions energy: -506.402 where: short stacking energy: -224.107 Base-Backbone interact. energy: -0.101 local terms energy: -221.948183 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -32.826 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -697.182423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.182423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.182423 (E_RNA) where: Base-Base interactions energy: -503.235 where: short stacking energy: -213.413 Base-Backbone interact. energy: 1.475 local terms energy: -195.422330 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -645.097998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.097998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.097998 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -185.694 Base-Backbone interact. energy: -1.919 local terms energy: -208.552867 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -47.517 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -599.572467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572467 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -178.907 Base-Backbone interact. energy: 1.301 local terms energy: -190.918784 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -571.765167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765167 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -166.289 Base-Backbone interact. energy: -1.859 local terms energy: -175.988192 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -542.964754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964754 (E_RNA) where: Base-Base interactions energy: -372.653 where: short stacking energy: -165.957 Base-Backbone interact. energy: -1.023 local terms energy: -169.289193 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -34.822 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: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -549.686783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.686783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.686783 (E_RNA) where: Base-Base interactions energy: -372.377 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.844 local terms energy: -176.465815 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -391.963250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.963250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.963250 (E_RNA) where: Base-Base interactions energy: -256.749 where: short stacking energy: -115.292 Base-Backbone interact. energy: -0.670 local terms energy: -134.543968 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -327.093112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.093112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.093112 (E_RNA) where: Base-Base interactions energy: -187.170 where: short stacking energy: -82.307 Base-Backbone interact. energy: -3.333 local terms energy: -136.589467 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -746.164142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.164142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.164142 (E_RNA) where: Base-Base interactions energy: -532.117 where: short stacking energy: -218.685 Base-Backbone interact. energy: -1.630 local terms energy: -212.417081 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -724.091343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.091343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.091343 (E_RNA) where: Base-Base interactions energy: -519.959 where: short stacking energy: -213.220 Base-Backbone interact. energy: -4.269 local terms energy: -199.863548 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -694.882852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.882852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.882852 (E_RNA) where: Base-Base interactions energy: -485.395 where: short stacking energy: -220.900 Base-Backbone interact. energy: -1.790 local terms energy: -207.698554 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -31.739 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -682.503419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.503419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.503419 (E_RNA) where: Base-Base interactions energy: -479.274 where: short stacking energy: -198.447 Base-Backbone interact. energy: -0.145 local terms energy: -203.083985 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -613.146487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.146487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.146487 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -174.329 Base-Backbone interact. energy: -2.640 local terms energy: -186.572448 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -44.967 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: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -602.828929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.828929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.828929 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -171.916 Base-Backbone interact. energy: -1.599 local terms energy: -192.561863 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -592.577548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.577548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577548 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -188.609 Base-Backbone interact. energy: -0.385 local terms energy: -198.992690 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -479.438022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.438022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.438022 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -129.930 Base-Backbone interact. energy: 2.927 local terms energy: -151.337703 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -345.411263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.411263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.411263 (E_RNA) where: Base-Base interactions energy: -210.762 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.085 local terms energy: -134.564008 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -360.589575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.589575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.589575 (E_RNA) where: Base-Base interactions energy: -221.168 where: short stacking energy: -101.678 Base-Backbone interact. energy: 0.440 local terms energy: -139.862370 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -34.270 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -11.546 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -744.092660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.092660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.092660 (E_RNA) where: Base-Base interactions energy: -520.419 where: short stacking energy: -224.297 Base-Backbone interact. energy: -0.369 local terms energy: -223.304408 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -62.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -708.200822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.200822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.200822 (E_RNA) where: Base-Base interactions energy: -499.039 where: short stacking energy: -197.309 Base-Backbone interact. energy: -1.626 local terms energy: -207.536188 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -49.909 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: 73 Temperature: 1.000000 Total energy: -664.695911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.695911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.695911 (E_RNA) where: Base-Base interactions energy: -459.655 where: short stacking energy: -192.819 Base-Backbone interact. energy: -0.467 local terms energy: -204.573495 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -27.467 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -727.842054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.842054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.842054 (E_RNA) where: Base-Base interactions energy: -514.335 where: short stacking energy: -207.745 Base-Backbone interact. energy: -3.624 local terms energy: -209.882949 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -55.641 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -603.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.588000 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -186.686 Base-Backbone interact. energy: -0.690 local terms energy: -181.371563 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -22.039 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: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -596.433911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.433911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.433911 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -180.507 Base-Backbone interact. energy: -3.477 local terms energy: -177.362394 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -45.747 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -566.475864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475864 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -169.450 Base-Backbone interact. energy: -1.238 local terms energy: -170.642504 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -451.595409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.595409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.595409 (E_RNA) where: Base-Base interactions energy: -295.787 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.230 local terms energy: -155.578405 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -349.630700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.630700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.630700 (E_RNA) where: Base-Base interactions energy: -214.287 where: short stacking energy: -121.244 Base-Backbone interact. energy: 1.282 local terms energy: -136.626022 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -350.583711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.583711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.583711 (E_RNA) where: Base-Base interactions energy: -199.697 where: short stacking energy: -107.750 Base-Backbone interact. energy: -0.294 local terms energy: -150.592236 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -747.549609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.549609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.549609 (E_RNA) where: Base-Base interactions energy: -528.802 where: short stacking energy: -228.296 Base-Backbone interact. energy: -1.422 local terms energy: -217.325455 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -735.119556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.119556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.119556 (E_RNA) where: Base-Base interactions energy: -518.361 where: short stacking energy: -213.566 Base-Backbone interact. energy: -1.584 local terms energy: -215.174490 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -736.508528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.508528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.508528 (E_RNA) where: Base-Base interactions energy: -533.274 where: short stacking energy: -209.577 Base-Backbone interact. energy: -2.409 local terms energy: -200.825837 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -59.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -654.698061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.698061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.698061 (E_RNA) where: Base-Base interactions energy: -459.105 where: short stacking energy: -213.325 Base-Backbone interact. energy: -0.739 local terms energy: -194.854103 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -51.210 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -598.395228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395228 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -183.019 Base-Backbone interact. energy: -0.729 local terms energy: -176.771142 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -42.954 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -572.953389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.953389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953389 (E_RNA) where: Base-Base interactions energy: -408.170 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.152 local terms energy: -164.631220 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -501.396740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396740 (E_RNA) where: Base-Base interactions energy: -337.492 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.446 local terms energy: -163.458602 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -34.814 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -558.361189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.361189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361189 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.321 local terms energy: -171.523977 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -376.025243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.025243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.025243 (E_RNA) where: Base-Base interactions energy: -246.950 where: short stacking energy: -105.499 Base-Backbone interact. energy: -0.566 local terms energy: -128.509089 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -341.446231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.446231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.446231 (E_RNA) where: Base-Base interactions energy: -218.009 where: short stacking energy: -102.914 Base-Backbone interact. energy: -0.453 local terms energy: -122.984328 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -729.802640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.802640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.802640 (E_RNA) where: Base-Base interactions energy: -522.014 where: short stacking energy: -230.154 Base-Backbone interact. energy: -2.609 local terms energy: -205.180499 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -53.647 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -760.198892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.198892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.198892 (E_RNA) where: Base-Base interactions energy: -536.945 where: short stacking energy: -224.224 Base-Backbone interact. energy: -1.124 local terms energy: -222.129941 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -59.224 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: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -693.961030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.961030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.961030 (E_RNA) where: Base-Base interactions energy: -506.541 where: short stacking energy: -219.933 Base-Backbone interact. energy: -0.193 local terms energy: -187.227032 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -655.436794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.436794 (E_RNA) where: Base-Base interactions energy: -460.518 where: short stacking energy: -198.598 Base-Backbone interact. energy: -0.859 local terms energy: -194.060170 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -42.103 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -603.768928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.768928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.768928 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -174.947 Base-Backbone interact. energy: -1.640 local terms energy: -187.349697 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -575.510454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510454 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -153.909 Base-Backbone interact. energy: -2.216 local terms energy: -167.504919 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -508.532323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.532323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.532323 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.260 local terms energy: -158.643696 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -38.021 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -374.688640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.688640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.688640 (E_RNA) where: Base-Base interactions energy: -234.818 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.619 local terms energy: -139.251199 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -25.852 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -487.678611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.678611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.678611 (E_RNA) where: Base-Base interactions energy: -339.448 where: short stacking energy: -141.225 Base-Backbone interact. energy: -1.368 local terms energy: -146.862253 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -376.527700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.527700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.527700 (E_RNA) where: Base-Base interactions energy: -236.970 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.429 local terms energy: -139.128607 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -757.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.321870 (E_RNA) where: Base-Base interactions energy: -542.197 where: short stacking energy: -222.872 Base-Backbone interact. energy: -1.879 local terms energy: -213.246123 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -723.343176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.343176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.343176 (E_RNA) where: Base-Base interactions energy: -510.487 where: short stacking energy: -218.054 Base-Backbone interact. energy: -0.701 local terms energy: -212.155525 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -53.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -691.282827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.282827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.282827 (E_RNA) where: Base-Base interactions energy: -495.744 where: short stacking energy: -210.064 Base-Backbone interact. energy: -1.648 local terms energy: -193.891280 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -27.309 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -637.857453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.857453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.857453 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -186.686 Base-Backbone interact. energy: -1.522 local terms energy: -193.482478 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -585.651486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.651486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651486 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -169.366 Base-Backbone interact. energy: -4.643 local terms energy: -198.517375 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -575.161274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161274 (E_RNA) where: Base-Base interactions energy: -402.316 where: short stacking energy: -167.111 Base-Backbone interact. energy: -3.830 local terms energy: -169.015243 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -34.447 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: 76 Temperature: 1.200000 Total energy: -508.546671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.546671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546671 (E_RNA) where: Base-Base interactions energy: -346.114 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.671 local terms energy: -161.761430 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -433.375808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.375808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.375808 (E_RNA) where: Base-Base interactions energy: -267.454 where: short stacking energy: -136.824 Base-Backbone interact. energy: 1.820 local terms energy: -167.741970 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -28.527 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -483.397023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.397023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.397023 (E_RNA) where: Base-Base interactions energy: -319.043 where: short stacking energy: -136.851 Base-Backbone interact. energy: -1.164 local terms energy: -163.190156 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -325.430773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.430773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.430773 (E_RNA) where: Base-Base interactions energy: -190.953 where: short stacking energy: -84.161 Base-Backbone interact. energy: 0.287 local terms energy: -134.764391 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -745.714462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.714462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.714462 (E_RNA) where: Base-Base interactions energy: -533.142 where: short stacking energy: -209.150 Base-Backbone interact. energy: -0.871 local terms energy: -211.701574 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -726.381867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.381867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.381867 (E_RNA) where: Base-Base interactions energy: -508.632 where: short stacking energy: -218.998 Base-Backbone interact. energy: -2.504 local terms energy: -215.246637 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -58.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -693.806034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.806034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.806034 (E_RNA) where: Base-Base interactions energy: -498.970 where: short stacking energy: -199.445 Base-Backbone interact. energy: -0.809 local terms energy: -194.027092 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -637.709929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.709929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.709929 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -188.296 Base-Backbone interact. energy: -2.043 local terms energy: -194.444476 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -601.003167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.003167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003167 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -171.337 Base-Backbone interact. energy: 0.504 local terms energy: -178.584633 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -582.696167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696167 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.330 local terms energy: -166.644773 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -524.663159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.663159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.663159 (E_RNA) where: Base-Base interactions energy: -343.579 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.612 local terms energy: -180.472213 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -38.391 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: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -475.215376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.215376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.215376 (E_RNA) where: Base-Base interactions energy: -319.614 where: short stacking energy: -130.254 Base-Backbone interact. energy: -0.613 local terms energy: -154.988927 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -376.705014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.705014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.705014 (E_RNA) where: Base-Base interactions energy: -224.835 where: short stacking energy: -112.607 Base-Backbone interact. energy: -1.586 local terms energy: -150.283749 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -23.116 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: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -339.160283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.160283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.160283 (E_RNA) where: Base-Base interactions energy: -192.907 where: short stacking energy: -93.047 Base-Backbone interact. energy: -2.018 local terms energy: -144.235193 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -737.609035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.609035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.609035 (E_RNA) where: Base-Base interactions energy: -515.232 where: short stacking energy: -228.810 Base-Backbone interact. energy: -0.366 local terms energy: -222.010909 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -56.292 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: 78 Temperature: 0.950000 Total energy: -748.881430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.881430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.881430 (E_RNA) where: Base-Base interactions energy: -539.459 where: short stacking energy: -215.003 Base-Backbone interact. energy: -1.514 local terms energy: -207.908260 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -680.914973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.914973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.914973 (E_RNA) where: Base-Base interactions energy: -482.239 where: short stacking energy: -222.651 Base-Backbone interact. energy: 0.617 local terms energy: -199.292802 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -52.512 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -685.479179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.479179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.479179 (E_RNA) where: Base-Base interactions energy: -492.413 where: short stacking energy: -189.034 Base-Backbone interact. energy: -1.734 local terms energy: -191.332906 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -45.449 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -633.577883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.577883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.577883 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -204.713 Base-Backbone interact. energy: -0.669 local terms energy: -189.237187 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -592.662173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662173 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -169.415 Base-Backbone interact. energy: -1.696 local terms energy: -170.484711 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -513.581387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.581387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581387 (E_RNA) where: Base-Base interactions energy: -327.355 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.353 local terms energy: -185.872764 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -25.302 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -502.707525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.707525 (E_RNA) where: Base-Base interactions energy: -338.063 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.100 local terms energy: -164.545106 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -364.485749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.485749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.485749 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -112.649 Base-Backbone interact. energy: -0.172 local terms energy: -139.629241 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -22.431 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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -349.358034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.358034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.358034 (E_RNA) where: Base-Base interactions energy: -217.785 where: short stacking energy: -107.491 Base-Backbone interact. energy: 0.007 local terms energy: -131.580364 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -3.860 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: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -748.366159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.366159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.366159 (E_RNA) where: Base-Base interactions energy: -535.209 where: short stacking energy: -222.468 Base-Backbone interact. energy: -0.898 local terms energy: -212.259034 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -725.657904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.657904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.657904 (E_RNA) where: Base-Base interactions energy: -517.803 where: short stacking energy: -215.596 Base-Backbone interact. energy: -0.839 local terms energy: -207.015397 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -673.265835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.265835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.265835 (E_RNA) where: Base-Base interactions energy: -463.913 where: short stacking energy: -212.402 Base-Backbone interact. energy: 0.061 local terms energy: -209.413289 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -678.781833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.781833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.781833 (E_RNA) where: Base-Base interactions energy: -484.511 where: short stacking energy: -202.897 Base-Backbone interact. energy: -1.347 local terms energy: -192.923704 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.272 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: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -630.310540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.310540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.310540 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -192.291 Base-Backbone interact. energy: 1.598 local terms energy: -204.252225 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -50.806 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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -603.987067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987067 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -186.104 Base-Backbone interact. energy: -2.801 local terms energy: -174.815029 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -42.751 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -530.696599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.696599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.696599 (E_RNA) where: Base-Base interactions energy: -358.178 where: short stacking energy: -168.079 Base-Backbone interact. energy: 1.828 local terms energy: -174.345819 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -37.678 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -481.479395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.479395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479395 (E_RNA) where: Base-Base interactions energy: -320.292 where: short stacking energy: -150.959 Base-Backbone interact. energy: -1.062 local terms energy: -160.125478 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -389.049206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.049206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.049206 (E_RNA) where: Base-Base interactions energy: -247.706 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.207 local terms energy: -141.136726 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -372.796020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.796020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.796020 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -103.817 Base-Backbone interact. energy: 0.579 local terms energy: -162.976690 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -761.915905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.915905 (E_RNA) where: Base-Base interactions energy: -533.811 where: short stacking energy: -223.014 Base-Backbone interact. energy: -0.567 local terms energy: -227.538090 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -738.306397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.306397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.306397 (E_RNA) where: Base-Base interactions energy: -527.329 where: short stacking energy: -222.713 Base-Backbone interact. energy: 0.947 local terms energy: -211.924972 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -670.459492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.459492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.459492 (E_RNA) where: Base-Base interactions energy: -477.077 where: short stacking energy: -204.006 Base-Backbone interact. energy: -0.462 local terms energy: -192.920535 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.783 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -689.790595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.790595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.790595 (E_RNA) where: Base-Base interactions energy: -489.751 where: short stacking energy: -208.920 Base-Backbone interact. energy: 0.828 local terms energy: -200.867365 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -21.969 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -597.278494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278494 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -176.965 Base-Backbone interact. energy: -1.197 local terms energy: -189.937574 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -591.453713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.453713 (E_RNA) where: Base-Base interactions energy: -414.838 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.473 local terms energy: -176.143079 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -26.673 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: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -550.912257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912257 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -171.884 Base-Backbone interact. energy: -1.664 local terms energy: -177.200964 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -41.723 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: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -499.557338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.557338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.557338 (E_RNA) where: Base-Base interactions energy: -334.342 where: short stacking energy: -134.772 Base-Backbone interact. energy: 0.767 local terms energy: -165.982552 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -414.808305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.808305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.808305 (E_RNA) where: Base-Base interactions energy: -241.913 where: short stacking energy: -121.991 Base-Backbone interact. energy: -1.794 local terms energy: -171.101822 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -29.690 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -336.898733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.898733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.898733 (E_RNA) where: Base-Base interactions energy: -202.781 where: short stacking energy: -98.535 Base-Backbone interact. energy: 0.033 local terms energy: -134.151027 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -755.100174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.100174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.100174 (E_RNA) where: Base-Base interactions energy: -534.540 where: short stacking energy: -218.983 Base-Backbone interact. energy: -0.723 local terms energy: -219.836777 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -55.000 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: 81 Temperature: 0.950000 Total energy: -745.790620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.790620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.790620 (E_RNA) where: Base-Base interactions energy: -536.066 where: short stacking energy: -223.701 Base-Backbone interact. energy: -2.588 local terms energy: -207.136589 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -26.610 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -651.614972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.614972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.614972 (E_RNA) where: Base-Base interactions energy: -456.300 where: short stacking energy: -199.909 Base-Backbone interact. energy: -1.214 local terms energy: -194.100931 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -670.371558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.371558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.371558 (E_RNA) where: Base-Base interactions energy: -470.449 where: short stacking energy: -188.075 Base-Backbone interact. energy: 4.600 local terms energy: -204.522374 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -601.804329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.804329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804329 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -194.998 Base-Backbone interact. energy: -0.975 local terms energy: -186.627749 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -527.964733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.964733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.964733 (E_RNA) where: Base-Base interactions energy: -338.858 where: short stacking energy: -164.951 Base-Backbone interact. energy: 1.708 local terms energy: -190.814836 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -567.921412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.921412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921412 (E_RNA) where: Base-Base interactions energy: -386.230 where: short stacking energy: -165.136 Base-Backbone interact. energy: -1.450 local terms energy: -180.242054 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -515.065523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.065523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.065523 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -154.734 Base-Backbone interact. energy: 1.774 local terms energy: -146.785909 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -417.629539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.629539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.629539 (E_RNA) where: Base-Base interactions energy: -258.420 where: short stacking energy: -138.095 Base-Backbone interact. energy: -2.301 local terms energy: -156.908172 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -351.985670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.985670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.985670 (E_RNA) where: Base-Base interactions energy: -227.117 where: short stacking energy: -111.043 Base-Backbone interact. energy: -1.078 local terms energy: -123.789772 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -757.585946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.585946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.585946 (E_RNA) where: Base-Base interactions energy: -537.189 where: short stacking energy: -225.187 Base-Backbone interact. energy: -1.630 local terms energy: -218.767504 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -55.664 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: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -740.660874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.660874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.660874 (E_RNA) where: Base-Base interactions energy: -531.338 where: short stacking energy: -223.748 Base-Backbone interact. energy: -1.178 local terms energy: -208.145337 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -707.918942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.918942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.918942 (E_RNA) where: Base-Base interactions energy: -494.581 where: short stacking energy: -212.263 Base-Backbone interact. energy: -2.659 local terms energy: -210.678975 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -649.367055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.367055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.367055 (E_RNA) where: Base-Base interactions energy: -457.965 where: short stacking energy: -194.554 Base-Backbone interact. energy: -1.331 local terms energy: -190.070516 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -605.050590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.050590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.050590 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -178.748 Base-Backbone interact. energy: -2.901 local terms energy: -205.015953 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -548.249659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.249659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.249659 (E_RNA) where: Base-Base interactions energy: -353.606 where: short stacking energy: -171.202 Base-Backbone interact. energy: 1.526 local terms energy: -196.169578 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -545.873989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.873989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.873989 (E_RNA) where: Base-Base interactions energy: -373.182 where: short stacking energy: -164.374 Base-Backbone interact. energy: 0.885 local terms energy: -173.576959 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -549.647650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.647650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.647650 (E_RNA) where: Base-Base interactions energy: -386.261 where: short stacking energy: -162.096 Base-Backbone interact. energy: -2.306 local terms energy: -161.080899 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -405.042602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.042602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.042602 (E_RNA) where: Base-Base interactions energy: -251.526 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.934 local terms energy: -152.582365 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -376.751496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.751496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.751496 (E_RNA) where: Base-Base interactions energy: -223.166 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.561 local terms energy: -153.024460 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -21.038 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -767.995951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.995951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.995951 (E_RNA) where: Base-Base interactions energy: -543.061 where: short stacking energy: -227.173 Base-Backbone interact. energy: -1.756 local terms energy: -223.179712 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -729.835982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.835982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.835982 (E_RNA) where: Base-Base interactions energy: -526.572 where: short stacking energy: -210.088 Base-Backbone interact. energy: 0.332 local terms energy: -203.596020 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.592 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -681.157381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.157381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.157381 (E_RNA) where: Base-Base interactions energy: -478.921 where: short stacking energy: -198.025 Base-Backbone interact. energy: -0.213 local terms energy: -202.023519 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -29.125 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: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -589.450089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.450089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450089 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -177.910 Base-Backbone interact. energy: -0.972 local terms energy: -181.537789 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -637.042443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.042443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.042443 (E_RNA) where: Base-Base interactions energy: -445.894 where: short stacking energy: -195.734 Base-Backbone interact. energy: 2.964 local terms energy: -194.112206 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -44.552 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -549.307935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307935 (E_RNA) where: Base-Base interactions energy: -351.924 where: short stacking energy: -170.767 Base-Backbone interact. energy: 1.021 local terms energy: -198.404055 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -527.395769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.395769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.395769 (E_RNA) where: Base-Base interactions energy: -348.316 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.780 local terms energy: -178.300363 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -564.294160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294160 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.067 local terms energy: -175.124378 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -399.899202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.899202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.899202 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -123.492 Base-Backbone interact. energy: 1.126 local terms energy: -152.917704 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -25.213 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: 83 Temperature: 1.350000 Total energy: -358.961279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.961279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.961279 (E_RNA) where: Base-Base interactions energy: -222.042 where: short stacking energy: -104.515 Base-Backbone interact. energy: -1.392 local terms energy: -135.527841 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -12.008 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: 84 Temperature: 0.900000 Total energy: -739.494407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.494407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.494407 (E_RNA) where: Base-Base interactions energy: -526.711 where: short stacking energy: -223.319 Base-Backbone interact. energy: 4.353 local terms energy: -217.136761 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -57.654 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -743.477644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.477644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.477644 (E_RNA) where: Base-Base interactions energy: -532.872 where: short stacking energy: -219.233 Base-Backbone interact. energy: 1.482 local terms energy: -212.088557 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -56.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -673.215058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.215058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.215058 (E_RNA) where: Base-Base interactions energy: -479.724 where: short stacking energy: -200.743 Base-Backbone interact. energy: -2.066 local terms energy: -191.424788 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -49.776 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -605.677243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.677243 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -180.233 Base-Backbone interact. energy: -1.644 local terms energy: -206.831177 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -48.489 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: 84 Temperature: 1.100000 Total energy: -576.440572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440572 (E_RNA) where: Base-Base interactions energy: -377.317 where: short stacking energy: -187.370 Base-Backbone interact. energy: -1.023 local terms energy: -198.100508 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -615.748500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.748500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.748500 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -176.264 Base-Backbone interact. energy: -1.619 local terms energy: -188.892288 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -589.306460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306460 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -173.048 Base-Backbone interact. energy: 0.474 local terms energy: -171.380558 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -512.141380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.141380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.141380 (E_RNA) where: Base-Base interactions energy: -346.885 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.404 local terms energy: -164.852628 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -25.496 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: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -368.512698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.512698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.512698 (E_RNA) where: Base-Base interactions energy: -215.916 where: short stacking energy: -110.301 Base-Backbone interact. energy: 0.629 local terms energy: -153.225667 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -387.195727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.195727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.195727 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -113.339 Base-Backbone interact. energy: -2.279 local terms energy: -150.053665 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -744.375080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.375080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.375080 (E_RNA) where: Base-Base interactions energy: -508.655 where: short stacking energy: -225.354 Base-Backbone interact. energy: -1.139 local terms energy: -234.581212 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -751.009352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.009352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.009352 (E_RNA) where: Base-Base interactions energy: -538.154 where: short stacking energy: -220.455 Base-Backbone interact. energy: -0.781 local terms energy: -212.074204 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -57.351 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -697.111037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.111037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.111037 (E_RNA) where: Base-Base interactions energy: -493.046 where: short stacking energy: -208.081 Base-Backbone interact. energy: -0.460 local terms energy: -203.605068 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -600.972862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.972862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972862 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -187.299 Base-Backbone interact. energy: 0.128 local terms energy: -203.210688 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -50.874 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: 85 Temperature: 1.100000 Total energy: -595.891800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.891800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891800 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -168.844 Base-Backbone interact. energy: 0.093 local terms energy: -188.769028 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -612.736467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.736467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.736467 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -192.530 Base-Backbone interact. energy: -0.883 local terms energy: -177.280059 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -582.184964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.184964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184964 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -165.748 Base-Backbone interact. energy: 1.634 local terms energy: -191.472140 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.228 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -515.744461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.744461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.744461 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.840 local terms energy: -160.612752 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -326.778469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.778469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.778469 (E_RNA) where: Base-Base interactions energy: -200.286 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.525 local terms energy: -125.967216 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -372.019945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.019945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.019945 (E_RNA) where: Base-Base interactions energy: -244.481 where: short stacking energy: -102.220 Base-Backbone interact. energy: -0.128 local terms energy: -127.411287 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -18.223 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: 86 Temperature: 0.900000 Total energy: -755.939212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.939212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.939212 (E_RNA) where: Base-Base interactions energy: -525.831 where: short stacking energy: -224.033 Base-Backbone interact. energy: -1.679 local terms energy: -228.428866 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -32.167 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: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -746.603677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.603677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.603677 (E_RNA) where: Base-Base interactions energy: -536.138 where: short stacking energy: -230.461 Base-Backbone interact. energy: -1.166 local terms energy: -209.299765 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -57.000 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: 86 Temperature: 1.000000 Total energy: -700.261610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.261610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.261610 (E_RNA) where: Base-Base interactions energy: -496.794 where: short stacking energy: -200.021 Base-Backbone interact. energy: -0.058 local terms energy: -203.409345 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -578.837227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.837227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837227 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -193.725 Base-Backbone interact. energy: -1.304 local terms energy: -192.428252 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -52.202 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -639.402341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.402341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.402341 (E_RNA) where: Base-Base interactions energy: -437.032 where: short stacking energy: -193.081 Base-Backbone interact. energy: -1.485 local terms energy: -200.885571 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -554.750694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750694 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -154.041 Base-Backbone interact. energy: 0.455 local terms energy: -170.672779 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -25.793 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -577.728373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728373 (E_RNA) where: Base-Base interactions energy: -401.235 where: short stacking energy: -167.569 Base-Backbone interact. energy: 1.009 local terms energy: -177.502405 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -521.259042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.259042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259042 (E_RNA) where: Base-Base interactions energy: -363.966 where: short stacking energy: -147.053 Base-Backbone interact. energy: 1.107 local terms energy: -158.399919 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -369.973986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.973986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.973986 (E_RNA) where: Base-Base interactions energy: -234.835 where: short stacking energy: -96.566 Base-Backbone interact. energy: -1.364 local terms energy: -133.774792 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -284.997618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.997618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.997618 (E_RNA) where: Base-Base interactions energy: -161.835 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.662 local terms energy: -122.500326 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -749.779012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.779012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.779012 (E_RNA) where: Base-Base interactions energy: -529.153 where: short stacking energy: -225.282 Base-Backbone interact. energy: -2.778 local terms energy: -217.848332 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -56.401 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -738.543832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.543832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.543832 (E_RNA) where: Base-Base interactions energy: -522.671 where: short stacking energy: -225.334 Base-Backbone interact. energy: 0.554 local terms energy: -216.426167 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -699.366741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.366741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.366741 (E_RNA) where: Base-Base interactions energy: -498.209 where: short stacking energy: -220.084 Base-Backbone interact. energy: -1.852 local terms energy: -199.305494 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -665.606820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.606820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.606820 (E_RNA) where: Base-Base interactions energy: -466.136 where: short stacking energy: -204.295 Base-Backbone interact. energy: -0.206 local terms energy: -199.265303 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -50.637 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -570.557539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557539 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -176.047 Base-Backbone interact. energy: -1.150 local terms energy: -202.410388 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -617.744752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.744752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.744752 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -164.277 Base-Backbone interact. energy: -1.258 local terms energy: -197.540376 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -37.118 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -541.516103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.516103 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -169.221 Base-Backbone interact. energy: -2.027 local terms energy: -165.277053 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -493.522269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.522269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.522269 (E_RNA) where: Base-Base interactions energy: -350.892 where: short stacking energy: -146.190 Base-Backbone interact. energy: 8.622 local terms energy: -151.252972 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -24.974 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: 87 Temperature: 1.300000 Total energy: -368.817856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.817856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.817856 (E_RNA) where: Base-Base interactions energy: -222.024 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.886 local terms energy: -145.907313 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -17.750 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -287.121087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.121087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.121087 (E_RNA) where: Base-Base interactions energy: -128.787 where: short stacking energy: -75.045 Base-Backbone interact. energy: -0.273 local terms energy: -158.060548 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -10.112 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: 88 Temperature: 0.900000 Total energy: -750.990077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.990077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.990077 (E_RNA) where: Base-Base interactions energy: -541.600 where: short stacking energy: -226.741 Base-Backbone interact. energy: -1.631 local terms energy: -207.759290 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -734.047062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.047062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.047062 (E_RNA) where: Base-Base interactions energy: -517.773 where: short stacking energy: -216.245 Base-Backbone interact. energy: -0.033 local terms energy: -216.240721 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -32.821 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -684.936065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.936065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.936065 (E_RNA) where: Base-Base interactions energy: -468.688 where: short stacking energy: -210.969 Base-Backbone interact. energy: 1.225 local terms energy: -217.473463 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -700.773281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.773281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.773281 (E_RNA) where: Base-Base interactions energy: -502.562 where: short stacking energy: -208.318 Base-Backbone interact. energy: 1.972 local terms energy: -200.183715 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -51.563 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -619.485843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.485843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.485843 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -175.982 Base-Backbone interact. energy: -2.315 local terms energy: -189.864105 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -35.965 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -591.574670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.574670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574670 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -187.147 Base-Backbone interact. energy: 0.843 local terms energy: -174.337769 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -44.895 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: 88 Temperature: 1.200000 Total energy: -520.566832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.566832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.566832 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.943 local terms energy: -153.510180 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -505.561591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.561591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561591 (E_RNA) where: Base-Base interactions energy: -345.666 where: short stacking energy: -164.951 Base-Backbone interact. energy: 0.647 local terms energy: -160.543008 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -360.614087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.614087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.614087 (E_RNA) where: Base-Base interactions energy: -230.069 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.612 local terms energy: -129.932974 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -283.444797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.444797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.444797 (E_RNA) where: Base-Base interactions energy: -159.834 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.514 local terms energy: -123.096840 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -767.159707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.159707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.159707 (E_RNA) where: Base-Base interactions energy: -531.886 where: short stacking energy: -235.084 Base-Backbone interact. energy: -3.359 local terms energy: -231.914721 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -750.798536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.798536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.798536 (E_RNA) where: Base-Base interactions energy: -530.631 where: short stacking energy: -225.220 Base-Backbone interact. energy: -0.849 local terms energy: -219.319099 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -47.957 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -53.117 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -653.023752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.023752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.023752 (E_RNA) where: Base-Base interactions energy: -444.375 where: short stacking energy: -189.131 Base-Backbone interact. energy: -1.498 local terms energy: -207.150565 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -686.161804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.161804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.161804 (E_RNA) where: Base-Base interactions energy: -487.870 where: short stacking energy: -205.524 Base-Backbone interact. energy: 1.573 local terms energy: -199.864731 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -629.030546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.030546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.030546 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -187.382 Base-Backbone interact. energy: -1.181 local terms energy: -198.099247 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -609.230519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.230519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.230519 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -180.525 Base-Backbone interact. energy: 0.586 local terms energy: -166.270443 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -508.020141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.020141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020141 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -151.705 Base-Backbone interact. energy: -2.247 local terms energy: -171.546789 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -481.023160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.023160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.023160 (E_RNA) where: Base-Base interactions energy: -322.625 where: short stacking energy: -145.413 Base-Backbone interact. energy: -1.439 local terms energy: -156.958763 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -412.045111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.045111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.045111 (E_RNA) where: Base-Base interactions energy: -258.731 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.414 local terms energy: -152.899529 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -289.176946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.176946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.176946 (E_RNA) where: Base-Base interactions energy: -172.002 where: short stacking energy: -85.392 Base-Backbone interact. energy: 1.369 local terms energy: -118.543928 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -750.022027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.022027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.022027 (E_RNA) where: Base-Base interactions energy: -522.790 where: short stacking energy: -229.727 Base-Backbone interact. energy: -0.053 local terms energy: -227.178820 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -739.233200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.233200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.233200 (E_RNA) where: Base-Base interactions energy: -532.079 where: short stacking energy: -217.520 Base-Backbone interact. energy: -0.908 local terms energy: -206.246828 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -54.796 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -678.908476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.908476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.908476 (E_RNA) where: Base-Base interactions energy: -469.239 where: short stacking energy: -205.042 Base-Backbone interact. energy: -2.024 local terms energy: -207.646407 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -658.875035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.875035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.875035 (E_RNA) where: Base-Base interactions energy: -463.375 where: short stacking energy: -186.212 Base-Backbone interact. energy: 0.578 local terms energy: -196.077789 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -29.825 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -646.800190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.800190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.800190 (E_RNA) where: Base-Base interactions energy: -448.434 where: short stacking energy: -188.027 Base-Backbone interact. energy: -1.563 local terms energy: -196.803952 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -47.343 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -619.753553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.753553 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -168.470 Base-Backbone interact. energy: -3.123 local terms energy: -192.713770 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -494.843720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.843720 (E_RNA) where: Base-Base interactions energy: -335.687 where: short stacking energy: -135.879 Base-Backbone interact. energy: -2.761 local terms energy: -156.395829 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -529.526471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.526471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.526471 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.015 local terms energy: -163.748699 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -395.533737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.533737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.533737 (E_RNA) where: Base-Base interactions energy: -229.160 where: short stacking energy: -124.600 Base-Backbone interact. energy: -0.203 local terms energy: -166.170232 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -30.093 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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -298.830418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.830418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830418 (E_RNA) where: Base-Base interactions energy: -159.572 where: short stacking energy: -97.698 Base-Backbone interact. energy: -0.840 local terms energy: -138.418606 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -13.362 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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -756.132591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.132591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.132591 (E_RNA) where: Base-Base interactions energy: -526.583 where: short stacking energy: -232.439 Base-Backbone interact. energy: -0.182 local terms energy: -229.367887 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -58.987 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -705.052528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.052528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.052528 (E_RNA) where: Base-Base interactions energy: -495.396 where: short stacking energy: -208.616 Base-Backbone interact. energy: 0.977 local terms energy: -210.634179 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -735.064455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.064455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.064455 (E_RNA) where: Base-Base interactions energy: -516.841 where: short stacking energy: -210.384 Base-Backbone interact. energy: -1.255 local terms energy: -216.968024 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -57.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -679.990370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.990370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.990370 (E_RNA) where: Base-Base interactions energy: -469.104 where: short stacking energy: -203.216 Base-Backbone interact. energy: 0.948 local terms energy: -211.834698 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -54.595 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -640.180732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.180732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.180732 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -189.381 Base-Backbone interact. energy: -3.083 local terms energy: -193.987035 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -608.500670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.500670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.500670 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -159.593 Base-Backbone interact. energy: 1.024 local terms energy: -177.613540 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -492.026779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.026779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.026779 (E_RNA) where: Base-Base interactions energy: -323.494 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.416 local terms energy: -168.116307 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -514.653334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.653334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.653334 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.511 local terms energy: -151.650401 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -364.298375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.298375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.298375 (E_RNA) where: Base-Base interactions energy: -227.119 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.200 local terms energy: -136.979689 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -302.628282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.628282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.628282 (E_RNA) where: Base-Base interactions energy: -157.707 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.089 local terms energy: -144.832553 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -758.872241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.872241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.872241 (E_RNA) where: Base-Base interactions energy: -534.098 where: short stacking energy: -224.430 Base-Backbone interact. energy: -0.530 local terms energy: -224.244546 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -709.266629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.266629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.266629 (E_RNA) where: Base-Base interactions energy: -499.728 where: short stacking energy: -207.782 Base-Backbone interact. energy: -2.294 local terms energy: -207.244519 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -706.137672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.137672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.137672 (E_RNA) where: Base-Base interactions energy: -513.565 where: short stacking energy: -196.068 Base-Backbone interact. energy: -0.300 local terms energy: -192.272674 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -654.633874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.633874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.633874 (E_RNA) where: Base-Base interactions energy: -462.140 where: short stacking energy: -196.677 Base-Backbone interact. energy: -0.645 local terms energy: -191.848302 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -633.818274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.818274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.818274 (E_RNA) where: Base-Base interactions energy: -443.179 where: short stacking energy: -195.920 Base-Backbone interact. energy: -1.980 local terms energy: -188.659086 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -45.314 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: 92 Temperature: 1.150000 Total energy: -606.683646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.683646 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -190.538 Base-Backbone interact. energy: 0.636 local terms energy: -179.796850 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -45.930 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: 92 Temperature: 1.200000 Total energy: -528.711791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711791 (E_RNA) where: Base-Base interactions energy: -365.385 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.994 local terms energy: -162.332655 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -477.376344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.376344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.376344 (E_RNA) where: Base-Base interactions energy: -310.162 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.453 local terms energy: -166.760921 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -35.935 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -318.136908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.136908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.136908 (E_RNA) where: Base-Base interactions energy: -184.231 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.115 local terms energy: -133.790821 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -352.111865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.111865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.111865 (E_RNA) where: Base-Base interactions energy: -204.332 where: short stacking energy: -106.510 Base-Backbone interact. energy: -0.233 local terms energy: -147.546865 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -772.171938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.171938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.171938 (E_RNA) where: Base-Base interactions energy: -549.270 where: short stacking energy: -224.958 Base-Backbone interact. energy: -0.156 local terms energy: -222.745792 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -60.479 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -728.807604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.807604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.807604 (E_RNA) where: Base-Base interactions energy: -511.546 where: short stacking energy: -217.672 Base-Backbone interact. energy: -0.639 local terms energy: -216.622427 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -50.340 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: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -716.266306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.266306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.266306 (E_RNA) where: Base-Base interactions energy: -508.883 where: short stacking energy: -219.223 Base-Backbone interact. energy: -1.263 local terms energy: -206.120281 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -54.478 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -661.967996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.967996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.967996 (E_RNA) where: Base-Base interactions energy: -470.838 where: short stacking energy: -192.500 Base-Backbone interact. energy: 2.595 local terms energy: -193.725002 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -635.795110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.795110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.795110 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -196.621 Base-Backbone interact. energy: -1.736 local terms energy: -194.724012 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -544.097101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.097101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097101 (E_RNA) where: Base-Base interactions energy: -365.983 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.641 local terms energy: -177.472903 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -593.546775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546775 (E_RNA) where: Base-Base interactions energy: -412.867 where: short stacking energy: -155.210 Base-Backbone interact. energy: -1.948 local terms energy: -178.732114 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -483.985517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.985517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.985517 (E_RNA) where: Base-Base interactions energy: -324.663 where: short stacking energy: -152.448 Base-Backbone interact. energy: 0.387 local terms energy: -159.709195 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -322.744318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.744318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.744318 (E_RNA) where: Base-Base interactions energy: -169.988 where: short stacking energy: -115.307 Base-Backbone interact. energy: 0.114 local terms energy: -152.870218 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -357.415521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.415521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.415521 (E_RNA) where: Base-Base interactions energy: -239.370 where: short stacking energy: -99.945 Base-Backbone interact. energy: 0.135 local terms energy: -118.180801 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -754.576384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.576384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.576384 (E_RNA) where: Base-Base interactions energy: -540.839 where: short stacking energy: -224.202 Base-Backbone interact. energy: 0.232 local terms energy: -213.969578 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -708.638096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.638096 (E_RNA) where: Base-Base interactions energy: -499.593 where: short stacking energy: -197.497 Base-Backbone interact. energy: 0.831 local terms energy: -209.875785 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -720.460027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.460027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.460027 (E_RNA) where: Base-Base interactions energy: -510.053 where: short stacking energy: -216.724 Base-Backbone interact. energy: 0.076 local terms energy: -210.482572 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -56.570 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -666.837971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.837971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.837971 (E_RNA) where: Base-Base interactions energy: -454.015 where: short stacking energy: -190.177 Base-Backbone interact. energy: -1.805 local terms energy: -211.017794 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -631.405345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.405345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.405345 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -170.953 Base-Backbone interact. energy: -2.054 local terms energy: -187.183152 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -38.763 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -553.096434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096434 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -183.172 Base-Backbone interact. energy: 5.667 local terms energy: -184.300012 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -577.974209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.974209 (E_RNA) where: Base-Base interactions energy: -395.587 where: short stacking energy: -158.911 Base-Backbone interact. energy: -3.375 local terms energy: -179.011856 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -469.536339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.536339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.536339 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -131.380 Base-Backbone interact. energy: -2.237 local terms energy: -159.329281 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -395.249171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.249171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249171 (E_RNA) where: Base-Base interactions energy: -254.644 where: short stacking energy: -136.949 Base-Backbone interact. energy: 2.601 local terms energy: -143.206643 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -285.620010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.620010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.620010 (E_RNA) where: Base-Base interactions energy: -147.622 where: short stacking energy: -81.864 Base-Backbone interact. energy: -1.094 local terms energy: -136.903818 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -761.989904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.989904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.989904 (E_RNA) where: Base-Base interactions energy: -544.369 where: short stacking energy: -225.793 Base-Backbone interact. energy: -0.982 local terms energy: -216.638261 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -725.822443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.822443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.822443 (E_RNA) where: Base-Base interactions energy: -511.459 where: short stacking energy: -213.377 Base-Backbone interact. energy: 2.068 local terms energy: -216.431240 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -692.856846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.856846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.856846 (E_RNA) where: Base-Base interactions energy: -493.406 where: short stacking energy: -209.331 Base-Backbone interact. energy: 3.177 local terms energy: -202.627774 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -669.404399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.404399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.404399 (E_RNA) where: Base-Base interactions energy: -472.710 where: short stacking energy: -204.080 Base-Backbone interact. energy: 1.030 local terms energy: -197.724323 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -629.819280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.819280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.819280 (E_RNA) where: Base-Base interactions energy: -442.228 where: short stacking energy: -190.325 Base-Backbone interact. energy: 1.293 local terms energy: -188.884307 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -601.740944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740944 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -163.874 Base-Backbone interact. energy: -3.330 local terms energy: -168.270393 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -548.014188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.014188 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.247 local terms energy: -172.242993 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -32.990 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -466.311269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.311269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.311269 (E_RNA) where: Base-Base interactions energy: -310.324 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.130 local terms energy: -155.857078 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -22.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -402.049745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.049745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.049745 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.968 local terms energy: -137.769243 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -337.250682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.250682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.250682 (E_RNA) where: Base-Base interactions energy: -218.755 where: short stacking energy: -106.836 Base-Backbone interact. energy: 0.673 local terms energy: -119.168796 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -21.998 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: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -763.035460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.035460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.035460 (E_RNA) where: Base-Base interactions energy: -538.541 where: short stacking energy: -227.508 Base-Backbone interact. energy: -0.543 local terms energy: -223.950547 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -59.991 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -719.712061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.712061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.712061 (E_RNA) where: Base-Base interactions energy: -502.350 where: short stacking energy: -216.060 Base-Backbone interact. energy: -1.164 local terms energy: -216.197930 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -31.631 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -699.131646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.131646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.131646 (E_RNA) where: Base-Base interactions energy: -491.826 where: short stacking energy: -203.645 Base-Backbone interact. energy: -3.953 local terms energy: -203.352805 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -657.326962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.326962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.326962 (E_RNA) where: Base-Base interactions energy: -461.650 where: short stacking energy: -194.287 Base-Backbone interact. energy: 0.436 local terms energy: -196.112646 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -615.439146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.439146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.439146 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -182.443 Base-Backbone interact. energy: -2.789 local terms energy: -190.367506 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -27.847 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -614.910821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.910821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.910821 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -188.754 Base-Backbone interact. energy: -1.094 local terms energy: -183.759808 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -569.459071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459071 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.456 local terms energy: -187.952080 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -480.931622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.931622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.931622 (E_RNA) where: Base-Base interactions energy: -324.117 where: short stacking energy: -155.615 Base-Backbone interact. energy: -1.213 local terms energy: -155.601501 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -29.902 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: 96 Temperature: 1.300000 Total energy: -402.979598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.979598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.979598 (E_RNA) where: Base-Base interactions energy: -259.633 where: short stacking energy: -122.081 Base-Backbone interact. energy: -0.905 local terms energy: -142.441779 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -17.939 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: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -305.453234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.453234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.453234 (E_RNA) where: Base-Base interactions energy: -179.703 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.388 local terms energy: -125.362569 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -779.486778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.486778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.486778 (E_RNA) where: Base-Base interactions energy: -563.670 where: short stacking energy: -246.611 Base-Backbone interact. energy: 3.717 local terms energy: -219.533571 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -58.144 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -701.991172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.991172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.991172 (E_RNA) where: Base-Base interactions energy: -493.819 where: short stacking energy: -204.528 Base-Backbone interact. energy: 5.986 local terms energy: -214.157967 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -718.538932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.538932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.538932 (E_RNA) where: Base-Base interactions energy: -510.621 where: short stacking energy: -223.069 Base-Backbone interact. energy: 1.160 local terms energy: -209.078156 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -642.936740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.936740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.936740 (E_RNA) where: Base-Base interactions energy: -451.826 where: short stacking energy: -181.591 Base-Backbone interact. energy: -1.603 local terms energy: -189.508650 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -630.508163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.508163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.508163 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -188.228 Base-Backbone interact. energy: -0.263 local terms energy: -192.194706 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -608.103319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.103319 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -196.673 Base-Backbone interact. energy: 0.042 local terms energy: -188.430838 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -561.909970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.909970 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -160.487 Base-Backbone interact. energy: -1.599 local terms energy: -182.700456 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -476.574944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.574944 (E_RNA) where: Base-Base interactions energy: -311.846 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.803 local terms energy: -163.925511 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -29.879 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: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -353.769513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.769513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.769513 (E_RNA) where: Base-Base interactions energy: -216.508 where: short stacking energy: -97.399 Base-Backbone interact. energy: -4.172 local terms energy: -133.089992 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -14.184 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -302.139244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.139244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.139244 (E_RNA) where: Base-Base interactions energy: -160.667 where: short stacking energy: -84.700 Base-Backbone interact. energy: -0.904 local terms energy: -140.567437 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -757.809035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.809035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.809035 (E_RNA) where: Base-Base interactions energy: -545.719 where: short stacking energy: -223.151 Base-Backbone interact. energy: 0.972 local terms energy: -213.061988 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -58.938 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -718.516192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.516192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.516192 (E_RNA) where: Base-Base interactions energy: -503.774 where: short stacking energy: -203.496 Base-Backbone interact. energy: 4.336 local terms energy: -219.078643 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -50.120 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -713.481176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.481176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.481176 (E_RNA) where: Base-Base interactions energy: -512.207 where: short stacking energy: -220.484 Base-Backbone interact. energy: -0.169 local terms energy: -201.105759 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -649.113735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.113735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.113735 (E_RNA) where: Base-Base interactions energy: -459.835 where: short stacking energy: -182.838 Base-Backbone interact. energy: -2.631 local terms energy: -186.647943 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -655.310585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.310585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.310585 (E_RNA) where: Base-Base interactions energy: -458.321 where: short stacking energy: -199.822 Base-Backbone interact. energy: -0.679 local terms energy: -196.309975 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -620.550627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.550627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.550627 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -184.525 Base-Backbone interact. energy: -0.957 local terms energy: -185.754144 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -568.866354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.866354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866354 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.391 local terms energy: -175.040650 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -464.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.621308 (E_RNA) where: Base-Base interactions energy: -313.557 where: short stacking energy: -136.128 Base-Backbone interact. energy: 0.881 local terms energy: -151.944971 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -18.140 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: 98 Temperature: 1.300000 Total energy: -352.965129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.965129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.965129 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -109.901 Base-Backbone interact. energy: -1.778 local terms energy: -147.877461 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -22.909 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -293.782598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.782598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.782598 (E_RNA) where: Base-Base interactions energy: -169.044 where: short stacking energy: -78.941 Base-Backbone interact. energy: -0.401 local terms energy: -124.337274 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -768.765337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.765337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.765337 (E_RNA) where: Base-Base interactions energy: -551.716 where: short stacking energy: -219.126 Base-Backbone interact. energy: -1.637 local terms energy: -215.412943 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -732.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.332957 (E_RNA) where: Base-Base interactions energy: -521.160 where: short stacking energy: -211.656 Base-Backbone interact. energy: -0.835 local terms energy: -210.337628 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -685.601719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.601719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.601719 (E_RNA) where: Base-Base interactions energy: -481.577 where: short stacking energy: -201.870 Base-Backbone interact. energy: -1.122 local terms energy: -202.903342 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -660.770512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.770512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.770512 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -198.833 Base-Backbone interact. energy: -0.475 local terms energy: -210.442381 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -54.905 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: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -650.249393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.249393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.249393 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -183.248 Base-Backbone interact. energy: -1.706 local terms energy: -203.235772 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -609.449284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449284 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -180.869 Base-Backbone interact. energy: -1.739 local terms energy: -181.537618 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -554.683857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.683857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.683857 (E_RNA) where: Base-Base interactions energy: -371.338 where: short stacking energy: -168.428 Base-Backbone interact. energy: 0.641 local terms energy: -183.987434 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -468.691023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.691023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691023 (E_RNA) where: Base-Base interactions energy: -314.487 where: short stacking energy: -139.438 Base-Backbone interact. energy: -1.349 local terms energy: -152.854668 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -356.302682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.302682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.302682 (E_RNA) where: Base-Base interactions energy: -208.935 where: short stacking energy: -105.368 Base-Backbone interact. energy: 0.661 local terms energy: -148.028650 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -319.164265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.164265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.164265 (E_RNA) where: Base-Base interactions energy: -193.974 where: short stacking energy: -81.421 Base-Backbone interact. energy: -1.537 local terms energy: -123.653646 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -8.079 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: 100 Temperature: 0.900000 Total energy: -765.627430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.627430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.627430 (E_RNA) where: Base-Base interactions energy: -548.941 where: short stacking energy: -225.327 Base-Backbone interact. energy: -0.837 local terms energy: -215.849741 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -736.733645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.733645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.733645 (E_RNA) where: Base-Base interactions energy: -520.920 where: short stacking energy: -216.112 Base-Backbone interact. energy: -1.173 local terms energy: -214.640444 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -689.877858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.877858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.877858 (E_RNA) where: Base-Base interactions energy: -475.435 where: short stacking energy: -201.049 Base-Backbone interact. energy: -2.566 local terms energy: -211.876099 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -674.432172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.432172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.432172 (E_RNA) where: Base-Base interactions energy: -466.596 where: short stacking energy: -202.053 Base-Backbone interact. energy: -1.256 local terms energy: -206.580477 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -52.247 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -617.786757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.786757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.786757 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -179.028 Base-Backbone interact. energy: -0.574 local terms energy: -186.279992 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -38.716 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: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -595.309147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309147 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -170.496 Base-Backbone interact. energy: -1.259 local terms energy: -185.350756 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -43.169 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: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -520.227013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227013 (E_RNA) where: Base-Base interactions energy: -347.990 where: short stacking energy: -145.872 Base-Backbone interact. energy: -1.120 local terms energy: -171.116865 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -32.181 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: 100 Temperature: 1.250000 Total energy: -472.723745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.723745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.723745 (E_RNA) where: Base-Base interactions energy: -326.289 where: short stacking energy: -134.829 Base-Backbone interact. energy: -0.096 local terms energy: -146.338402 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -379.424515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.424515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.424515 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.176 local terms energy: -132.856376 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -346.385089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.385089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.385089 (E_RNA) where: Base-Base interactions energy: -207.413 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.375 local terms energy: -138.597483 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -13.412 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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -750.306515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.306515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.306515 (E_RNA) where: Base-Base interactions energy: -525.122 where: short stacking energy: -216.143 Base-Backbone interact. energy: -0.065 local terms energy: -225.119369 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -724.344300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.344300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.344300 (E_RNA) where: Base-Base interactions energy: -511.850 where: short stacking energy: -220.748 Base-Backbone interact. energy: 0.399 local terms energy: -212.893152 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -29.718 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -708.315893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.315893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.315893 (E_RNA) where: Base-Base interactions energy: -518.161 where: short stacking energy: -203.915 Base-Backbone interact. energy: -0.257 local terms energy: -189.897934 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -48.457 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: 101 Temperature: 1.050000 Total energy: -697.673471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.673471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.673471 (E_RNA) where: Base-Base interactions energy: -477.180 where: short stacking energy: -215.737 Base-Backbone interact. energy: -1.057 local terms energy: -219.437263 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -59.222 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -634.515230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.515230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.515230 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -188.988 Base-Backbone interact. energy: 1.445 local terms energy: -199.379907 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -541.141921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.141921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141921 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -163.053 Base-Backbone interact. energy: -2.080 local terms energy: -166.033137 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -599.895856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.895856 (E_RNA) where: Base-Base interactions energy: -410.644 where: short stacking energy: -160.324 Base-Backbone interact. energy: 0.212 local terms energy: -189.463532 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -463.514335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.514335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514335 (E_RNA) where: Base-Base interactions energy: -293.836 where: short stacking energy: -123.347 Base-Backbone interact. energy: -1.092 local terms energy: -168.586781 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -377.159395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.159395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.159395 (E_RNA) where: Base-Base interactions energy: -242.077 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.620 local terms energy: -134.462700 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -296.945334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.945334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.945334 (E_RNA) where: Base-Base interactions energy: -158.339 where: short stacking energy: -89.660 Base-Backbone interact. energy: 1.286 local terms energy: -139.891832 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -767.779485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.779485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.779485 (E_RNA) where: Base-Base interactions energy: -541.866 where: short stacking energy: -234.568 Base-Backbone interact. energy: -1.961 local terms energy: -223.952875 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -59.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -718.796656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.796656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.796656 (E_RNA) where: Base-Base interactions energy: -503.233 where: short stacking energy: -205.754 Base-Backbone interact. energy: -1.383 local terms energy: -214.179858 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -55.130 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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -694.285336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.285336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.285336 (E_RNA) where: Base-Base interactions energy: -500.381 where: short stacking energy: -197.024 Base-Backbone interact. energy: 0.638 local terms energy: -194.541857 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -657.318326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.318326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.318326 (E_RNA) where: Base-Base interactions energy: -457.970 where: short stacking energy: -189.903 Base-Backbone interact. energy: 0.512 local terms energy: -199.859550 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -620.903598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.903598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.903598 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -186.597 Base-Backbone interact. energy: -0.424 local terms energy: -193.192429 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -570.844123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844123 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.398 local terms energy: -186.331168 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -605.102026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.102026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102026 (E_RNA) where: Base-Base interactions energy: -420.423 where: short stacking energy: -187.292 Base-Backbone interact. energy: -2.467 local terms energy: -182.211524 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -50.395 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: 102 Temperature: 1.250000 Total energy: -479.154895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.154895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.154895 (E_RNA) where: Base-Base interactions energy: -312.546 where: short stacking energy: -139.503 Base-Backbone interact. energy: 0.816 local terms energy: -167.424285 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -299.477533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.477533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.477533 (E_RNA) where: Base-Base interactions energy: -176.959 where: short stacking energy: -90.483 Base-Backbone interact. energy: -0.159 local terms energy: -122.359817 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -15.307 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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -367.998059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.998059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.998059 (E_RNA) where: Base-Base interactions energy: -219.027 where: short stacking energy: -105.111 Base-Backbone interact. energy: -2.278 local terms energy: -146.693275 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -14.531 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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -771.915675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.915675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.915675 (E_RNA) where: Base-Base interactions energy: -558.035 where: short stacking energy: -223.595 Base-Backbone interact. energy: -0.140 local terms energy: -213.741268 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -721.614475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.614475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.614475 (E_RNA) where: Base-Base interactions energy: -509.898 where: short stacking energy: -215.801 Base-Backbone interact. energy: 0.046 local terms energy: -211.762977 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -56.789 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: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -692.350309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.350309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.350309 (E_RNA) where: Base-Base interactions energy: -486.827 where: short stacking energy: -215.911 Base-Backbone interact. energy: -0.141 local terms energy: -205.382328 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -57.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -661.968440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.968440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.968440 (E_RNA) where: Base-Base interactions energy: -444.763 where: short stacking energy: -193.088 Base-Backbone interact. energy: 0.187 local terms energy: -217.393107 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -628.612427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.612427 (E_RNA) where: Base-Base interactions energy: -446.933 where: short stacking energy: -182.364 Base-Backbone interact. energy: -1.761 local terms energy: -179.919086 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -616.338332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.338332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338332 (E_RNA) where: Base-Base interactions energy: -434.641 where: short stacking energy: -175.865 Base-Backbone interact. energy: 0.639 local terms energy: -182.336196 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -40.982 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -541.092214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.092214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.092214 (E_RNA) where: Base-Base interactions energy: -364.263 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.994 local terms energy: -175.835006 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -35.455 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -465.950021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.950021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.950021 (E_RNA) where: Base-Base interactions energy: -323.124 where: short stacking energy: -128.609 Base-Backbone interact. energy: 0.358 local terms energy: -143.183625 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -298.885901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.885901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.885901 (E_RNA) where: Base-Base interactions energy: -175.040 where: short stacking energy: -85.713 Base-Backbone interact. energy: -1.407 local terms energy: -122.438663 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -363.228775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.228775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.228775 (E_RNA) where: Base-Base interactions energy: -221.643 where: short stacking energy: -104.295 Base-Backbone interact. energy: 3.441 local terms energy: -145.026466 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -17.311 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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -774.518947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.518947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.518947 (E_RNA) where: Base-Base interactions energy: -541.099 where: short stacking energy: -224.990 Base-Backbone interact. energy: -0.478 local terms energy: -232.942589 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -701.847503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.847503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.847503 (E_RNA) where: Base-Base interactions energy: -492.453 where: short stacking energy: -209.054 Base-Backbone interact. energy: -0.590 local terms energy: -208.804803 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -25.506 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: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -717.412180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.412180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.412180 (E_RNA) where: Base-Base interactions energy: -502.248 where: short stacking energy: -216.056 Base-Backbone interact. energy: -1.793 local terms energy: -213.371467 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -58.310 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -662.419962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.419962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.419962 (E_RNA) where: Base-Base interactions energy: -448.446 where: short stacking energy: -201.611 Base-Backbone interact. energy: -1.549 local terms energy: -212.424634 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -27.975 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -651.825700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.825700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.825700 (E_RNA) where: Base-Base interactions energy: -458.437 where: short stacking energy: -189.046 Base-Backbone interact. energy: -0.755 local terms energy: -192.633485 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -48.434 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: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -636.555269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.555269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.555269 (E_RNA) where: Base-Base interactions energy: -457.481 where: short stacking energy: -199.737 Base-Backbone interact. energy: -2.211 local terms energy: -176.863647 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.766 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: 104 Temperature: 1.200000 Total energy: -548.409322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.409322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.409322 (E_RNA) where: Base-Base interactions energy: -362.053 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.693 local terms energy: -185.662928 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -41.539 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: 104 Temperature: 1.250000 Total energy: -457.837754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.837754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.837754 (E_RNA) where: Base-Base interactions energy: -294.172 where: short stacking energy: -128.925 Base-Backbone interact. energy: -0.475 local terms energy: -163.190678 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -355.277687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.277687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.277687 (E_RNA) where: Base-Base interactions energy: -209.993 where: short stacking energy: -104.018 Base-Backbone interact. energy: 0.089 local terms energy: -145.374131 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -9.992 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -283.256742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.256742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.256742 (E_RNA) where: Base-Base interactions energy: -145.179 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.359 local terms energy: -137.719150 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -778.160107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.160107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.160107 (E_RNA) where: Base-Base interactions energy: -552.299 where: short stacking energy: -231.869 Base-Backbone interact. energy: -1.745 local terms energy: -224.115898 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -63.620 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: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -737.568366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.568366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.568366 (E_RNA) where: Base-Base interactions energy: -526.319 where: short stacking energy: -217.228 Base-Backbone interact. energy: -0.779 local terms energy: -210.470193 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -57.062 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -694.420378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.420378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.420378 (E_RNA) where: Base-Base interactions energy: -499.857 where: short stacking energy: -208.143 Base-Backbone interact. energy: 1.865 local terms energy: -196.427718 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -631.932115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.932115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.932115 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -182.404 Base-Backbone interact. energy: 0.743 local terms energy: -193.938613 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -632.779915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.779915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.779915 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -184.308 Base-Backbone interact. energy: -2.201 local terms energy: -194.035494 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -628.296005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.296005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.296005 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -189.733 Base-Backbone interact. energy: -0.659 local terms energy: -182.518579 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -555.701418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.701418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701418 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -149.296 Base-Backbone interact. energy: 0.874 local terms energy: -180.253429 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -45.027 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -25.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -464.075827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.075827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.075827 (E_RNA) where: Base-Base interactions energy: -308.004 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.157 local terms energy: -155.914710 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -359.036576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.036576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.036576 (E_RNA) where: Base-Base interactions energy: -233.102 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.262 local terms energy: -125.672727 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -288.258240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.258240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.258240 (E_RNA) where: Base-Base interactions energy: -155.010 where: short stacking energy: -81.012 Base-Backbone interact. energy: 0.460 local terms energy: -133.707700 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -10.982 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: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -761.201275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.201275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.201275 (E_RNA) where: Base-Base interactions energy: -547.371 where: short stacking energy: -210.895 Base-Backbone interact. energy: -1.840 local terms energy: -211.990060 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -51.939 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -753.406930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.406930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.406930 (E_RNA) where: Base-Base interactions energy: -531.497 where: short stacking energy: -219.092 Base-Backbone interact. energy: -0.595 local terms energy: -221.315182 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -59.320 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -679.109952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.109952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.109952 (E_RNA) where: Base-Base interactions energy: -483.777 where: short stacking energy: -199.432 Base-Backbone interact. energy: -0.237 local terms energy: -195.096540 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -656.509324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.509324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.509324 (E_RNA) where: Base-Base interactions energy: -464.338 where: short stacking energy: -204.441 Base-Backbone interact. energy: -0.504 local terms energy: -191.667382 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -662.130690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.130690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.130690 (E_RNA) where: Base-Base interactions energy: -467.711 where: short stacking energy: -186.178 Base-Backbone interact. energy: 0.190 local terms energy: -194.610022 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -607.221853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.221853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.221853 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -177.118 Base-Backbone interact. energy: -0.534 local terms energy: -193.382864 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -553.007495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.007495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007495 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.839 local terms energy: -171.395931 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -492.259727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.259727 (E_RNA) where: Base-Base interactions energy: -334.470 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.511 local terms energy: -157.278697 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -33.110 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: 106 Temperature: 1.300000 Total energy: -381.265105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265105 (E_RNA) where: Base-Base interactions energy: -229.468 where: short stacking energy: -102.127 Base-Backbone interact. energy: -1.033 local terms energy: -150.763599 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -266.167609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.167609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.167609 (E_RNA) where: Base-Base interactions energy: -146.578 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.666 local terms energy: -118.923096 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -766.961883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.961883 (E_RNA) where: Base-Base interactions energy: -553.994 where: short stacking energy: -228.426 Base-Backbone interact. energy: -0.040 local terms energy: -212.927980 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -737.314131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.314131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.314131 (E_RNA) where: Base-Base interactions energy: -511.443 where: short stacking energy: -201.121 Base-Backbone interact. energy: -0.908 local terms energy: -224.962564 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -685.336110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.336110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.336110 (E_RNA) where: Base-Base interactions energy: -485.234 where: short stacking energy: -207.455 Base-Backbone interact. energy: -0.800 local terms energy: -199.301660 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -53.832 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: 107 Temperature: 1.050000 Total energy: -647.979649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.979649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.979649 (E_RNA) where: Base-Base interactions energy: -452.437 where: short stacking energy: -193.552 Base-Backbone interact. energy: 0.970 local terms energy: -196.513173 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -617.930068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.930068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930068 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.508 local terms energy: -181.417379 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -557.075065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075065 (E_RNA) where: Base-Base interactions energy: -360.626 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.582 local terms energy: -195.866326 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -28.477 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: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -581.046427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046427 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -171.609 Base-Backbone interact. energy: -0.180 local terms energy: -187.211660 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -417.887623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.887623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.887623 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.237 local terms energy: -149.121597 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -477.163525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.163525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.163525 (E_RNA) where: Base-Base interactions energy: -319.280 where: short stacking energy: -134.153 Base-Backbone interact. energy: -1.689 local terms energy: -156.194914 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -29.649 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: 107 Temperature: 1.350000 Total energy: -287.280498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.280498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.280498 (E_RNA) where: Base-Base interactions energy: -147.843 where: short stacking energy: -81.966 Base-Backbone interact. energy: 1.150 local terms energy: -140.587168 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -13.497 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -764.030263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.030263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.030263 (E_RNA) where: Base-Base interactions energy: -546.024 where: short stacking energy: -216.070 Base-Backbone interact. energy: -1.041 local terms energy: -216.965351 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -55.374 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -733.540797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.540797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.540797 (E_RNA) where: Base-Base interactions energy: -508.648 where: short stacking energy: -221.706 Base-Backbone interact. energy: -2.016 local terms energy: -222.876221 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -665.324514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.324514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.324514 (E_RNA) where: Base-Base interactions energy: -457.572 where: short stacking energy: -208.281 Base-Backbone interact. energy: -0.912 local terms energy: -206.841253 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -675.708592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.708592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.708592 (E_RNA) where: Base-Base interactions energy: -495.203 where: short stacking energy: -205.471 Base-Backbone interact. energy: -1.777 local terms energy: -178.728048 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -588.743157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743157 (E_RNA) where: Base-Base interactions energy: -408.189 where: short stacking energy: -196.901 Base-Backbone interact. energy: -1.765 local terms energy: -178.788823 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -566.747367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747367 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -169.350 Base-Backbone interact. energy: 1.795 local terms energy: -181.499319 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -558.067965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067965 (E_RNA) where: Base-Base interactions energy: -372.057 where: short stacking energy: -171.351 Base-Backbone interact. energy: -0.932 local terms energy: -185.079511 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -43.923 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: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -439.106902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.106902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.106902 (E_RNA) where: Base-Base interactions energy: -274.437 where: short stacking energy: -119.992 Base-Backbone interact. energy: 0.630 local terms energy: -165.299594 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -295.720251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.720251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.720251 (E_RNA) where: Base-Base interactions energy: -179.443 where: short stacking energy: -93.551 Base-Backbone interact. energy: 3.462 local terms energy: -119.738709 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -451.535423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.535423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.535423 (E_RNA) where: Base-Base interactions energy: -299.093 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.557 local terms energy: -151.885811 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -23.361 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: 109 Temperature: 0.900000 Total energy: -772.290566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.290566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.290566 (E_RNA) where: Base-Base interactions energy: -550.997 where: short stacking energy: -229.857 Base-Backbone interact. energy: -0.346 local terms energy: -220.947886 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -724.381207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.381207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.381207 (E_RNA) where: Base-Base interactions energy: -520.870 where: short stacking energy: -216.121 Base-Backbone interact. energy: 0.530 local terms energy: -204.041344 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -55.402 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -665.817348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.817348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.817348 (E_RNA) where: Base-Base interactions energy: -461.874 where: short stacking energy: -194.898 Base-Backbone interact. energy: -0.722 local terms energy: -203.221262 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -692.811052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.811052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.811052 (E_RNA) where: Base-Base interactions energy: -489.098 where: short stacking energy: -195.703 Base-Backbone interact. energy: -1.708 local terms energy: -202.005570 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -50.190 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -588.185773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185773 (E_RNA) where: Base-Base interactions energy: -403.760 where: short stacking energy: -189.435 Base-Backbone interact. energy: -1.597 local terms energy: -182.828189 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -42.329 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: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -595.148752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.148752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148752 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -187.345 Base-Backbone interact. energy: -0.187 local terms energy: -170.871496 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -42.626 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: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -548.445756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445756 (E_RNA) where: Base-Base interactions energy: -384.726 where: short stacking energy: -163.128 Base-Backbone interact. energy: -1.015 local terms energy: -162.704664 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -422.314456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.314456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.314456 (E_RNA) where: Base-Base interactions energy: -279.610 where: short stacking energy: -137.514 Base-Backbone interact. energy: 2.083 local terms energy: -144.787331 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -467.431912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.431912 (E_RNA) where: Base-Base interactions energy: -310.884 where: short stacking energy: -128.183 Base-Backbone interact. energy: -2.018 local terms energy: -154.529448 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -26.676 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -445.486337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.486337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.486337 (E_RNA) where: Base-Base interactions energy: -295.036 where: short stacking energy: -131.085 Base-Backbone interact. energy: 0.017 local terms energy: -150.467057 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -755.410316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.410316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.410316 (E_RNA) where: Base-Base interactions energy: -538.546 where: short stacking energy: -230.338 Base-Backbone interact. energy: -1.204 local terms energy: -215.660922 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -60.366 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: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -754.984088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.984088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.984088 (E_RNA) where: Base-Base interactions energy: -537.172 where: short stacking energy: -219.820 Base-Backbone interact. energy: -0.941 local terms energy: -216.870818 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -55.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -677.963778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.963778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.963778 (E_RNA) where: Base-Base interactions energy: -471.281 where: short stacking energy: -189.582 Base-Backbone interact. energy: -0.636 local terms energy: -206.046206 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -34.154 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -639.568093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.568093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.568093 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -180.594 Base-Backbone interact. energy: -2.702 local terms energy: -200.546564 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -631.140377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.140377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.140377 (E_RNA) where: Base-Base interactions energy: -422.917 where: short stacking energy: -197.321 Base-Backbone interact. energy: 0.458 local terms energy: -208.680503 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -53.869 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: 110 Temperature: 1.150000 Total energy: -580.455565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.455565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.455565 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.962 local terms energy: -191.980974 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -531.681014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.681014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.681014 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.518 local terms energy: -168.096474 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -452.913424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.913424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.913424 (E_RNA) where: Base-Base interactions energy: -290.893 where: short stacking energy: -132.410 Base-Backbone interact. energy: -0.551 local terms energy: -161.469904 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -512.527977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.527977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.527977 (E_RNA) where: Base-Base interactions energy: -358.630 where: short stacking energy: -158.102 Base-Backbone interact. energy: -1.137 local terms energy: -152.760081 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -28.911 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -455.196877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.196877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.196877 (E_RNA) where: Base-Base interactions energy: -306.896 where: short stacking energy: -126.695 Base-Backbone interact. energy: -2.470 local terms energy: -145.830382 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -764.940596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.940596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.940596 (E_RNA) where: Base-Base interactions energy: -530.959 where: short stacking energy: -230.133 Base-Backbone interact. energy: -0.936 local terms energy: -233.045938 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -747.678183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.678183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.678183 (E_RNA) where: Base-Base interactions energy: -530.041 where: short stacking energy: -229.037 Base-Backbone interact. energy: -1.368 local terms energy: -216.269245 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -686.245564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.245564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.245564 (E_RNA) where: Base-Base interactions energy: -478.519 where: short stacking energy: -199.018 Base-Backbone interact. energy: -1.997 local terms energy: -205.729637 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -651.023932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.023932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.023932 (E_RNA) where: Base-Base interactions energy: -457.712 where: short stacking energy: -191.701 Base-Backbone interact. energy: -1.663 local terms energy: -191.648487 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.477 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -600.191757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.191757 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.555 local terms energy: -195.085951 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.816 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -567.199509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.199509 (E_RNA) where: Base-Base interactions energy: -402.057 where: short stacking energy: -162.213 Base-Backbone interact. energy: -1.572 local terms energy: -163.571061 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -545.764553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764553 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.958 local terms energy: -165.995222 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -40.174 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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -491.411100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.411100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.411100 (E_RNA) where: Base-Base interactions energy: -322.973 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.672 local terms energy: -167.767001 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -32.457 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: 111 Temperature: 1.300000 Total energy: -395.831184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.831184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.831184 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -112.380 Base-Backbone interact. energy: -0.706 local terms energy: -148.563783 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -469.078131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.078131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.078131 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -135.548 Base-Backbone interact. energy: -1.707 local terms energy: -151.468287 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -760.016781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.016781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.016781 (E_RNA) where: Base-Base interactions energy: -531.819 where: short stacking energy: -219.772 Base-Backbone interact. energy: -0.595 local terms energy: -227.602718 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -61.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -732.544040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.544040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.544040 (E_RNA) where: Base-Base interactions energy: -506.696 where: short stacking energy: -212.515 Base-Backbone interact. energy: -1.122 local terms energy: -224.726042 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -29.912 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -683.693195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.693195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.693195 (E_RNA) where: Base-Base interactions energy: -480.240 where: short stacking energy: -202.451 Base-Backbone interact. energy: -1.912 local terms energy: -201.540855 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -49.499 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -664.832685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.832685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.832685 (E_RNA) where: Base-Base interactions energy: -466.060 where: short stacking energy: -203.847 Base-Backbone interact. energy: -1.587 local terms energy: -197.184924 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.895 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -639.285663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.285663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.285663 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -227.518 Base-Backbone interact. energy: 5.151 local terms energy: -208.484224 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -565.443403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.443403 (E_RNA) where: Base-Base interactions energy: -371.619 where: short stacking energy: -165.626 Base-Backbone interact. energy: -1.973 local terms energy: -191.850880 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -587.385528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385528 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.705 local terms energy: -183.602423 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -482.462414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.462414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.462414 (E_RNA) where: Base-Base interactions energy: -307.274 where: short stacking energy: -134.761 Base-Backbone interact. energy: -0.512 local terms energy: -174.677012 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -462.676383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.676383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.676383 (E_RNA) where: Base-Base interactions energy: -300.314 where: short stacking energy: -124.815 Base-Backbone interact. energy: -0.445 local terms energy: -161.917375 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -386.875724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.875724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.875724 (E_RNA) where: Base-Base interactions energy: -246.388 where: short stacking energy: -118.324 Base-Backbone interact. energy: 1.114 local terms energy: -141.602272 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -756.688169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.688169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.688169 (E_RNA) where: Base-Base interactions energy: -541.315 where: short stacking energy: -229.434 Base-Backbone interact. energy: -1.524 local terms energy: -213.849190 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -718.743329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.743329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.743329 (E_RNA) where: Base-Base interactions energy: -513.745 where: short stacking energy: -203.051 Base-Backbone interact. energy: -0.075 local terms energy: -204.923806 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -678.173659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.173659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.173659 (E_RNA) where: Base-Base interactions energy: -472.363 where: short stacking energy: -195.228 Base-Backbone interact. energy: -1.184 local terms energy: -204.626295 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -47.633 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: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -649.391877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.391877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.391877 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -188.208 Base-Backbone interact. energy: 0.967 local terms energy: -201.165297 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -47.922 flat angles P-C4'-P energy: -26.059 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: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -641.637246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.637246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.637246 (E_RNA) where: Base-Base interactions energy: -454.900 where: short stacking energy: -200.719 Base-Backbone interact. energy: -0.633 local terms energy: -186.103504 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -49.809 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -615.317003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.317003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.317003 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -180.218 Base-Backbone interact. energy: -2.658 local terms energy: -182.540062 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -550.028322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.028322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.028322 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -162.040 Base-Backbone interact. energy: -1.781 local terms energy: -171.871905 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -39.987 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -490.375056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.375056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.375056 (E_RNA) where: Base-Base interactions energy: -347.091 where: short stacking energy: -152.735 Base-Backbone interact. energy: 1.697 local terms energy: -144.981968 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -453.305828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.305828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.305828 (E_RNA) where: Base-Base interactions energy: -317.805 where: short stacking energy: -134.581 Base-Backbone interact. energy: -0.570 local terms energy: -134.931362 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -370.093686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.093686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.093686 (E_RNA) where: Base-Base interactions energy: -228.334 where: short stacking energy: -98.035 Base-Backbone interact. energy: -1.282 local terms energy: -140.477799 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -9.655 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -761.695166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.695166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.695166 (E_RNA) where: Base-Base interactions energy: -531.754 where: short stacking energy: -221.490 Base-Backbone interact. energy: -0.118 local terms energy: -229.822937 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -720.006075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.006075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.006075 (E_RNA) where: Base-Base interactions energy: -506.476 where: short stacking energy: -211.330 Base-Backbone interact. energy: 3.306 local terms energy: -216.836131 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -680.731961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.731961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.731961 (E_RNA) where: Base-Base interactions energy: -467.331 where: short stacking energy: -200.247 Base-Backbone interact. energy: -1.451 local terms energy: -211.949656 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -669.288351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.288351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.288351 (E_RNA) where: Base-Base interactions energy: -470.561 where: short stacking energy: -202.690 Base-Backbone interact. energy: 2.930 local terms energy: -201.656955 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -57.409 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -641.667174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.667174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.667174 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -209.767 Base-Backbone interact. energy: -1.095 local terms energy: -210.103953 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -55.160 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -621.072803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.072803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.072803 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -196.534 Base-Backbone interact. energy: -2.230 local terms energy: -182.048868 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -50.846 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -572.258936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258936 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -176.392 Base-Backbone interact. energy: -0.458 local terms energy: -166.015575 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -39.244 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -493.477691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.477691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477691 (E_RNA) where: Base-Base interactions energy: -326.201 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.891 local terms energy: -166.385130 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -484.559691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.559691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.559691 (E_RNA) where: Base-Base interactions energy: -328.033 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.755 local terms energy: -155.771976 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -350.497151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.497151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.497151 (E_RNA) where: Base-Base interactions energy: -223.310 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.111 local terms energy: -127.075629 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -765.577079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.577079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.577079 (E_RNA) where: Base-Base interactions energy: -543.787 where: short stacking energy: -228.032 Base-Backbone interact. energy: -0.224 local terms energy: -221.565875 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -57.577 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: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -724.850580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.850580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.850580 (E_RNA) where: Base-Base interactions energy: -512.602 where: short stacking energy: -224.105 Base-Backbone interact. energy: -1.000 local terms energy: -211.247682 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -55.852 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -678.417973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.417973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.417973 (E_RNA) where: Base-Base interactions energy: -479.777 where: short stacking energy: -196.295 Base-Backbone interact. energy: 0.060 local terms energy: -198.701205 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -687.187885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.187885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.187885 (E_RNA) where: Base-Base interactions energy: -475.837 where: short stacking energy: -217.462 Base-Backbone interact. energy: -0.578 local terms energy: -210.772147 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -57.343 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -632.010963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.010963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.010963 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -202.737 Base-Backbone interact. energy: -0.420 local terms energy: -205.526204 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -612.200551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.200551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.200551 (E_RNA) where: Base-Base interactions energy: -428.597 where: short stacking energy: -175.653 Base-Backbone interact. energy: -1.168 local terms energy: -182.435274 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -38.056 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -545.090013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.090013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.090013 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -167.240 Base-Backbone interact. energy: 2.844 local terms energy: -162.294815 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -487.589133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589133 (E_RNA) where: Base-Base interactions energy: -347.452 where: short stacking energy: -151.052 Base-Backbone interact. energy: -1.964 local terms energy: -138.172250 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -28.429 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: 115 Temperature: 1.300000 Total energy: -471.337693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.337693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337693 (E_RNA) where: Base-Base interactions energy: -317.270 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.731 local terms energy: -153.336411 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -26.237 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -281.017219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.017219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.017219 (E_RNA) where: Base-Base interactions energy: -151.905 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.568 local terms energy: -128.544204 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -773.884003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.884003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.884003 (E_RNA) where: Base-Base interactions energy: -549.279 where: short stacking energy: -225.746 Base-Backbone interact. energy: -0.524 local terms energy: -224.081198 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -56.606 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -732.782741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.782741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.782741 (E_RNA) where: Base-Base interactions energy: -514.636 where: short stacking energy: -212.730 Base-Backbone interact. energy: -1.026 local terms energy: -217.120405 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -702.552643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.552643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.552643 (E_RNA) where: Base-Base interactions energy: -492.852 where: short stacking energy: -225.767 Base-Backbone interact. energy: -0.564 local terms energy: -209.136404 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -664.173986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.173986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.173986 (E_RNA) where: Base-Base interactions energy: -467.433 where: short stacking energy: -181.553 Base-Backbone interact. energy: -1.870 local terms energy: -194.871401 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -45.069 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -644.353768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.353768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.353768 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -184.509 Base-Backbone interact. energy: -2.059 local terms energy: -204.113023 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -45.491 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -631.232987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.232987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.232987 (E_RNA) where: Base-Base interactions energy: -416.653 where: short stacking energy: -185.454 Base-Backbone interact. energy: 0.872 local terms energy: -215.451850 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -55.141 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: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -551.424423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424423 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -163.793 Base-Backbone interact. energy: -2.270 local terms energy: -175.948072 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.900 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: 116 Temperature: 1.250000 Total energy: -462.605119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.605119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.605119 (E_RNA) where: Base-Base interactions energy: -308.484 where: short stacking energy: -131.539 Base-Backbone interact. energy: -0.378 local terms energy: -153.743106 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -26.235 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -468.325739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.325739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.325739 (E_RNA) where: Base-Base interactions energy: -313.323 where: short stacking energy: -126.161 Base-Backbone interact. energy: 0.001 local terms energy: -155.004019 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -277.589909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.589909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.589909 (E_RNA) where: Base-Base interactions energy: -157.739 where: short stacking energy: -96.206 Base-Backbone interact. energy: 0.217 local terms energy: -120.068070 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -772.312623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.312623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.312623 (E_RNA) where: Base-Base interactions energy: -551.422 where: short stacking energy: -226.353 Base-Backbone interact. energy: -1.150 local terms energy: -219.740373 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -58.428 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -722.167351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.167351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.167351 (E_RNA) where: Base-Base interactions energy: -513.487 where: short stacking energy: -208.057 Base-Backbone interact. energy: 2.330 local terms energy: -211.010895 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -51.097 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -690.501768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.501768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.501768 (E_RNA) where: Base-Base interactions energy: -492.985 where: short stacking energy: -217.967 Base-Backbone interact. energy: -0.259 local terms energy: -197.257710 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -55.097 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -666.300246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.300246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.300246 (E_RNA) where: Base-Base interactions energy: -475.390 where: short stacking energy: -194.200 Base-Backbone interact. energy: 0.625 local terms energy: -191.534736 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -658.733750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.733750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.733750 (E_RNA) where: Base-Base interactions energy: -472.075 where: short stacking energy: -195.662 Base-Backbone interact. energy: -0.891 local terms energy: -185.767352 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -602.776816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.776816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.776816 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -175.194 Base-Backbone interact. energy: -2.756 local terms energy: -181.802784 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -550.366480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.366480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.366480 (E_RNA) where: Base-Base interactions energy: -378.894 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.383 local terms energy: -171.088795 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -488.291123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.291123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291123 (E_RNA) where: Base-Base interactions energy: -325.288 where: short stacking energy: -132.408 Base-Backbone interact. energy: -1.677 local terms energy: -161.325867 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -463.199616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.199616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199616 (E_RNA) where: Base-Base interactions energy: -300.975 where: short stacking energy: -132.326 Base-Backbone interact. energy: 2.167 local terms energy: -164.391494 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -306.549353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.549353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.549353 (E_RNA) where: Base-Base interactions energy: -165.237 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.975 local terms energy: -140.336566 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -766.055104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.055104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.055104 (E_RNA) where: Base-Base interactions energy: -551.505 where: short stacking energy: -225.458 Base-Backbone interact. energy: -0.647 local terms energy: -213.902813 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -731.192873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.192873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.192873 (E_RNA) where: Base-Base interactions energy: -524.495 where: short stacking energy: -214.091 Base-Backbone interact. energy: 2.647 local terms energy: -209.344092 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -24.934 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -723.632479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.632479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.632479 (E_RNA) where: Base-Base interactions energy: -510.978 where: short stacking energy: -232.307 Base-Backbone interact. energy: -0.538 local terms energy: -212.116934 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -56.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -668.730924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.730924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.730924 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -214.162 Base-Backbone interact. energy: -1.904 local terms energy: -189.784171 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -642.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.354127 (E_RNA) where: Base-Base interactions energy: -455.635 where: short stacking energy: -185.385 Base-Backbone interact. energy: 1.685 local terms energy: -188.404062 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -625.340179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.340179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.340179 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -188.526 Base-Backbone interact. energy: -1.018 local terms energy: -191.531835 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -25.837 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -553.032997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.032997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032997 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -153.083 Base-Backbone interact. energy: -2.070 local terms energy: -177.988863 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -495.602296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.602296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.602296 (E_RNA) where: Base-Base interactions energy: -336.542 where: short stacking energy: -152.134 Base-Backbone interact. energy: 0.945 local terms energy: -160.005192 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -418.639977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.639977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.639977 (E_RNA) where: Base-Base interactions energy: -282.146 where: short stacking energy: -123.043 Base-Backbone interact. energy: 0.519 local terms energy: -137.013520 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -269.341960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.341960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.341960 (E_RNA) where: Base-Base interactions energy: -132.565 where: short stacking energy: -88.750 Base-Backbone interact. energy: 0.581 local terms energy: -137.357380 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -12.872 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -760.271738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.271738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.271738 (E_RNA) where: Base-Base interactions energy: -529.640 where: short stacking energy: -227.475 Base-Backbone interact. energy: -0.515 local terms energy: -230.116520 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -30.334 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -734.399014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.399014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.399014 (E_RNA) where: Base-Base interactions energy: -520.011 where: short stacking energy: -205.841 Base-Backbone interact. energy: -0.890 local terms energy: -213.498198 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -720.355833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.355833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.355833 (E_RNA) where: Base-Base interactions energy: -518.089 where: short stacking energy: -224.211 Base-Backbone interact. energy: -0.976 local terms energy: -201.290712 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -62.862 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -671.174610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.174610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.174610 (E_RNA) where: Base-Base interactions energy: -474.222 where: short stacking energy: -202.201 Base-Backbone interact. energy: -0.875 local terms energy: -196.077810 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -621.389492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.389492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.389492 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -174.701 Base-Backbone interact. energy: -2.024 local terms energy: -193.449919 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -590.858087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858087 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -186.214 Base-Backbone interact. energy: -0.911 local terms energy: -169.291354 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -545.980526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980526 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -152.509 Base-Backbone interact. energy: -1.671 local terms energy: -166.452367 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -519.774542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.774542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.774542 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -144.102 Base-Backbone interact. energy: -1.231 local terms energy: -177.628515 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -461.772952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.772952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.772952 (E_RNA) where: Base-Base interactions energy: -303.434 where: short stacking energy: -136.459 Base-Backbone interact. energy: 0.180 local terms energy: -158.518811 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -23.672 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -210.547432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.547432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.547432 (E_RNA) where: Base-Base interactions energy: -83.303 where: short stacking energy: -76.051 Base-Backbone interact. energy: -0.404 local terms energy: -126.840916 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: 1.494 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -759.977914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.977914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.977914 (E_RNA) where: Base-Base interactions energy: -537.489 where: short stacking energy: -224.537 Base-Backbone interact. energy: -0.668 local terms energy: -221.821667 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -61.703 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: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -748.165229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.165229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.165229 (E_RNA) where: Base-Base interactions energy: -534.716 where: short stacking energy: -223.295 Base-Backbone interact. energy: -0.101 local terms energy: -213.348341 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -53.759 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -724.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.362122 (E_RNA) where: Base-Base interactions energy: -505.232 where: short stacking energy: -220.421 Base-Backbone interact. energy: -1.409 local terms energy: -217.720913 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -637.859103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.859103 (E_RNA) where: Base-Base interactions energy: -455.943 where: short stacking energy: -195.600 Base-Backbone interact. energy: -0.761 local terms energy: -181.155126 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -614.105551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.105551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105551 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -189.011 Base-Backbone interact. energy: -0.575 local terms energy: -189.075447 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -608.334953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.334953 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.858 local terms energy: -193.164938 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -553.214039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214039 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.192 local terms energy: -164.991759 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -29.852 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -480.220752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.220752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.220752 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -152.338 Base-Backbone interact. energy: -1.337 local terms energy: -144.118597 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -33.038 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -467.892001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.892001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.892001 (E_RNA) where: Base-Base interactions energy: -319.287 where: short stacking energy: -146.133 Base-Backbone interact. energy: -1.868 local terms energy: -146.737065 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -217.747033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.747033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.747033 (E_RNA) where: Base-Base interactions energy: -109.199 where: short stacking energy: -64.412 Base-Backbone interact. energy: 2.568 local terms energy: -111.115546 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.279 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -761.322727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.322727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.322727 (E_RNA) where: Base-Base interactions energy: -536.732 where: short stacking energy: -218.209 Base-Backbone interact. energy: -1.185 local terms energy: -223.405060 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -59.251 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -760.643036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.643036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.643036 (E_RNA) where: Base-Base interactions energy: -530.371 where: short stacking energy: -239.042 Base-Backbone interact. energy: -0.423 local terms energy: -229.848918 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -713.101292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.101292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.101292 (E_RNA) where: Base-Base interactions energy: -505.484 where: short stacking energy: -214.461 Base-Backbone interact. energy: -0.880 local terms energy: -206.738016 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -27.544 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -658.821182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.821182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.821182 (E_RNA) where: Base-Base interactions energy: -461.217 where: short stacking energy: -193.929 Base-Backbone interact. energy: -0.394 local terms energy: -197.210314 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -46.103 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -614.200531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.200531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.200531 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -189.149 Base-Backbone interact. energy: -0.699 local terms energy: -195.460786 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -652.189569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.189569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.189569 (E_RNA) where: Base-Base interactions energy: -460.056 where: short stacking energy: -189.832 Base-Backbone interact. energy: -1.080 local terms energy: -191.053490 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -42.132 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -599.510765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.510765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.510765 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -182.943 Base-Backbone interact. energy: -1.703 local terms energy: -177.333131 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -487.824748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.824748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.824748 (E_RNA) where: Base-Base interactions energy: -328.159 where: short stacking energy: -147.003 Base-Backbone interact. energy: -2.239 local terms energy: -157.426529 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -433.352593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.352593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.352593 (E_RNA) where: Base-Base interactions energy: -286.684 where: short stacking energy: -137.800 Base-Backbone interact. energy: 0.196 local terms energy: -146.864835 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -26.373 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -222.930993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.930993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.930993 (E_RNA) where: Base-Base interactions energy: -95.158 where: short stacking energy: -64.543 Base-Backbone interact. energy: -1.523 local terms energy: -126.249740 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -769.305910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.305910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.305910 (E_RNA) where: Base-Base interactions energy: -537.754 where: short stacking energy: -233.743 Base-Backbone interact. energy: -1.763 local terms energy: -229.789087 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -67.703 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -734.646478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.646478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.646478 (E_RNA) where: Base-Base interactions energy: -523.995 where: short stacking energy: -207.988 Base-Backbone interact. energy: -0.540 local terms energy: -210.111392 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -710.859837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.859837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.859837 (E_RNA) where: Base-Base interactions energy: -507.141 where: short stacking energy: -212.172 Base-Backbone interact. energy: -0.755 local terms energy: -202.963740 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -651.435286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.435286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.435286 (E_RNA) where: Base-Base interactions energy: -462.783 where: short stacking energy: -206.872 Base-Backbone interact. energy: -0.811 local terms energy: -187.841760 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -642.280340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.280340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.280340 (E_RNA) where: Base-Base interactions energy: -451.912 where: short stacking energy: -189.395 Base-Backbone interact. energy: 2.891 local terms energy: -193.259510 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -609.266122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.266122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.266122 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -195.350 Base-Backbone interact. energy: -0.747 local terms energy: -179.048566 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -23.708 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -551.025677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.025677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025677 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.652 local terms energy: -178.909470 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -494.061373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.061373 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -148.350 Base-Backbone interact. energy: 1.979 local terms energy: -168.182857 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -408.306603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.306603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.306603 (E_RNA) where: Base-Base interactions energy: -252.865 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.457 local terms energy: -154.984769 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -318.905298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.905298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905298 (E_RNA) where: Base-Base interactions energy: -185.071 where: short stacking energy: -89.556 Base-Backbone interact. energy: -2.019 local terms energy: -131.815750 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -6.625 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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -776.311202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.311202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.311202 (E_RNA) where: Base-Base interactions energy: -547.415 where: short stacking energy: -240.948 Base-Backbone interact. energy: -2.101 local terms energy: -226.795481 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -69.208 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -741.131421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.131421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.131421 (E_RNA) where: Base-Base interactions energy: -532.315 where: short stacking energy: -212.258 Base-Backbone interact. energy: 0.171 local terms energy: -208.987072 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -56.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -706.953707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.953707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.953707 (E_RNA) where: Base-Base interactions energy: -502.282 where: short stacking energy: -210.206 Base-Backbone interact. energy: -1.256 local terms energy: -203.416178 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -688.516940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.516940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.516940 (E_RNA) where: Base-Base interactions energy: -489.181 where: short stacking energy: -199.059 Base-Backbone interact. energy: -1.991 local terms energy: -197.344647 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -43.850 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -631.361032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.361032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.361032 (E_RNA) where: Base-Base interactions energy: -457.477 where: short stacking energy: -199.826 Base-Backbone interact. energy: -2.025 local terms energy: -171.859842 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -54.006 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -578.538746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.538746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538746 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -175.553 Base-Backbone interact. energy: -1.675 local terms energy: -184.340807 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -590.579513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579513 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.832 local terms energy: -190.867364 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -507.944822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.944822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.944822 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.367 local terms energy: -161.983143 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -384.709301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.709301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.709301 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -129.190 Base-Backbone interact. energy: 2.208 local terms energy: -130.517641 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -321.717775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.717775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.717775 (E_RNA) where: Base-Base interactions energy: -192.281 where: short stacking energy: -97.792 Base-Backbone interact. energy: -1.297 local terms energy: -128.140068 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -777.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.649937 (E_RNA) where: Base-Base interactions energy: -546.764 where: short stacking energy: -246.611 Base-Backbone interact. energy: -1.446 local terms energy: -229.440833 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -33.609 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: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -725.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.663948 (E_RNA) where: Base-Base interactions energy: -516.304 where: short stacking energy: -212.641 Base-Backbone interact. energy: -0.557 local terms energy: -208.802204 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -700.286489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.286489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.286489 (E_RNA) where: Base-Base interactions energy: -495.339 where: short stacking energy: -200.752 Base-Backbone interact. energy: -0.415 local terms energy: -204.532287 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -48.394 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -681.301710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.301710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.301710 (E_RNA) where: Base-Base interactions energy: -484.003 where: short stacking energy: -198.059 Base-Backbone interact. energy: -2.339 local terms energy: -194.959913 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -610.511520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.511520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.511520 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.811 local terms energy: -174.636416 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -593.181269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.181269 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.030 local terms energy: -188.933464 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -46.842 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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -557.858962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.858962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.858962 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -158.202 Base-Backbone interact. energy: 5.150 local terms energy: -169.068722 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -39.251 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -505.848212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.848212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.848212 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -147.857 Base-Backbone interact. energy: -2.460 local terms energy: -146.600266 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -407.580820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.580820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.580820 (E_RNA) where: Base-Base interactions energy: -262.235 where: short stacking energy: -121.335 Base-Backbone interact. energy: -0.747 local terms energy: -144.598472 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -317.475480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.475480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.475480 (E_RNA) where: Base-Base interactions energy: -187.839 where: short stacking energy: -115.320 Base-Backbone interact. energy: 6.964 local terms energy: -136.600943 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -18.006 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: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -780.810833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.810833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.810833 (E_RNA) where: Base-Base interactions energy: -555.462 where: short stacking energy: -248.672 Base-Backbone interact. energy: -0.504 local terms energy: -224.844986 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -703.520323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.520323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.520323 (E_RNA) where: Base-Base interactions energy: -494.755 where: short stacking energy: -209.061 Base-Backbone interact. energy: -3.290 local terms energy: -205.475033 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -708.417498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.417498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.417498 (E_RNA) where: Base-Base interactions energy: -509.619 where: short stacking energy: -215.053 Base-Backbone interact. energy: 1.406 local terms energy: -200.204959 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -634.662804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.662804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.662804 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.470 local terms energy: -204.231184 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -44.781 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: 125 Temperature: 1.100000 Total energy: -679.089056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.089056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.089056 (E_RNA) where: Base-Base interactions energy: -486.133 where: short stacking energy: -186.172 Base-Backbone interact. energy: -1.472 local terms energy: -191.483853 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -50.465 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -579.886235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.886235 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -173.478 Base-Backbone interact. energy: 2.069 local terms energy: -176.861759 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -21.370 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -549.092465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.092465 (E_RNA) where: Base-Base interactions energy: -365.735 where: short stacking energy: -151.687 Base-Backbone interact. energy: -1.096 local terms energy: -182.261293 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -479.340095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340095 (E_RNA) where: Base-Base interactions energy: -334.048 where: short stacking energy: -147.880 Base-Backbone interact. energy: 1.979 local terms energy: -147.270364 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -446.810864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.810864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.810864 (E_RNA) where: Base-Base interactions energy: -288.944 where: short stacking energy: -131.815 Base-Backbone interact. energy: -2.298 local terms energy: -155.569513 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -30.680 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -357.000470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.000470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.000470 (E_RNA) where: Base-Base interactions energy: -213.771 where: short stacking energy: -103.227 Base-Backbone interact. energy: -1.558 local terms energy: -141.672163 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -780.827886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.827886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.827886 (E_RNA) where: Base-Base interactions energy: -555.032 where: short stacking energy: -253.589 Base-Backbone interact. energy: -0.859 local terms energy: -224.937092 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -66.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -721.211527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.211527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.211527 (E_RNA) where: Base-Base interactions energy: -512.382 where: short stacking energy: -209.650 Base-Backbone interact. energy: 0.595 local terms energy: -209.424024 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -716.997299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.997299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.997299 (E_RNA) where: Base-Base interactions energy: -516.060 where: short stacking energy: -212.822 Base-Backbone interact. energy: 1.882 local terms energy: -202.819951 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -52.756 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -644.488384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.488384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.488384 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -196.835 Base-Backbone interact. energy: -0.766 local terms energy: -197.968040 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -674.798857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.798857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.798857 (E_RNA) where: Base-Base interactions energy: -469.434 where: short stacking energy: -193.911 Base-Backbone interact. energy: -0.516 local terms energy: -204.848495 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -613.729680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.729680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.729680 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -190.281 Base-Backbone interact. energy: 1.989 local terms energy: -186.468084 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -561.787002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787002 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -178.040 Base-Backbone interact. energy: -2.158 local terms energy: -177.810821 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -480.587313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.587313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.587313 (E_RNA) where: Base-Base interactions energy: -331.225 where: short stacking energy: -142.559 Base-Backbone interact. energy: -1.531 local terms energy: -147.831181 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -24.797 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -408.107608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.107608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.107608 (E_RNA) where: Base-Base interactions energy: -259.673 where: short stacking energy: -109.834 Base-Backbone interact. energy: 1.761 local terms energy: -150.195553 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -335.832827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.832827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.832827 (E_RNA) where: Base-Base interactions energy: -211.683 where: short stacking energy: -96.537 Base-Backbone interact. energy: -1.178 local terms energy: -122.971929 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -780.618498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.618498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.618498 (E_RNA) where: Base-Base interactions energy: -551.198 where: short stacking energy: -249.623 Base-Backbone interact. energy: -0.339 local terms energy: -229.081718 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -64.723 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -737.690133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.690133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.690133 (E_RNA) where: Base-Base interactions energy: -527.358 where: short stacking energy: -210.433 Base-Backbone interact. energy: -1.547 local terms energy: -208.785452 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -53.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -719.130065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.130065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.130065 (E_RNA) where: Base-Base interactions energy: -517.618 where: short stacking energy: -211.298 Base-Backbone interact. energy: 0.897 local terms energy: -202.409512 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -668.956122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.956122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.956122 (E_RNA) where: Base-Base interactions energy: -472.577 where: short stacking energy: -185.062 Base-Backbone interact. energy: 1.384 local terms energy: -197.763859 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -623.939584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.939584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.939584 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -190.684 Base-Backbone interact. energy: -1.099 local terms energy: -186.582867 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -587.084977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084977 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.261 local terms energy: -200.177989 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -38.522 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: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -577.308461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.308461 (E_RNA) where: Base-Base interactions energy: -403.695 where: short stacking energy: -179.749 Base-Backbone interact. energy: -0.152 local terms energy: -173.461173 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -39.584 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: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -483.157248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.157248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.157248 (E_RNA) where: Base-Base interactions energy: -315.109 where: short stacking energy: -134.913 Base-Backbone interact. energy: -1.006 local terms energy: -167.041553 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -407.938713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.938713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.938713 (E_RNA) where: Base-Base interactions energy: -259.469 where: short stacking energy: -120.611 Base-Backbone interact. energy: -1.623 local terms energy: -146.846637 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -25.504 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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -349.968166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.968166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.968166 (E_RNA) where: Base-Base interactions energy: -216.429 where: short stacking energy: -90.642 Base-Backbone interact. energy: -1.325 local terms energy: -132.213802 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -774.400264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.400264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.400264 (E_RNA) where: Base-Base interactions energy: -534.153 where: short stacking energy: -236.448 Base-Backbone interact. energy: -0.849 local terms energy: -239.398247 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -730.476386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.476386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.476386 (E_RNA) where: Base-Base interactions energy: -514.947 where: short stacking energy: -206.987 Base-Backbone interact. energy: -0.113 local terms energy: -215.415984 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -715.792960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.792960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.792960 (E_RNA) where: Base-Base interactions energy: -520.734 where: short stacking energy: -200.815 Base-Backbone interact. energy: -0.608 local terms energy: -194.450571 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -29.689 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: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -676.451250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.451250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.451250 (E_RNA) where: Base-Base interactions energy: -484.370 where: short stacking energy: -202.510 Base-Backbone interact. energy: -1.166 local terms energy: -190.915487 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -28.651 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -634.174527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.174527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.174527 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -192.954 Base-Backbone interact. energy: 0.944 local terms energy: -200.679179 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -50.243 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -592.473285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473285 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.164 local terms energy: -176.909657 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -561.338835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.338835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338835 (E_RNA) where: Base-Base interactions energy: -388.108 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.669 local terms energy: -172.561940 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -482.011311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.011311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.011311 (E_RNA) where: Base-Base interactions energy: -321.028 where: short stacking energy: -131.578 Base-Backbone interact. energy: 0.011 local terms energy: -160.994378 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -386.237840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.237840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.237840 (E_RNA) where: Base-Base interactions energy: -247.387 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.864 local terms energy: -137.986564 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -15.159 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: -336.338828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.338828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.338828 (E_RNA) where: Base-Base interactions energy: -190.518 where: short stacking energy: -85.439 Base-Backbone interact. energy: -2.018 local terms energy: -143.802997 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -771.136329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.136329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.136329 (E_RNA) where: Base-Base interactions energy: -538.876 where: short stacking energy: -244.827 Base-Backbone interact. energy: -1.029 local terms energy: -231.230574 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -717.911878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.911878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.911878 (E_RNA) where: Base-Base interactions energy: -507.635 where: short stacking energy: -206.403 Base-Backbone interact. energy: -0.117 local terms energy: -210.160465 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -714.819264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.819264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.819264 (E_RNA) where: Base-Base interactions energy: -522.141 where: short stacking energy: -207.203 Base-Backbone interact. energy: -0.097 local terms energy: -192.581449 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -50.048 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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -672.418065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.418065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.418065 (E_RNA) where: Base-Base interactions energy: -473.268 where: short stacking energy: -177.399 Base-Backbone interact. energy: -1.080 local terms energy: -198.069988 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -43.725 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -666.454358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.454358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.454358 (E_RNA) where: Base-Base interactions energy: -462.656 where: short stacking energy: -204.396 Base-Backbone interact. energy: 0.638 local terms energy: -204.436164 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -591.196672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.196672 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.371 local terms energy: -189.408446 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -575.517359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517359 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.989 local terms energy: -196.562944 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -490.369435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369435 (E_RNA) where: Base-Base interactions energy: -337.543 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.700 local terms energy: -152.126421 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -32.297 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -416.541834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.541834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.541834 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -121.809 Base-Backbone interact. energy: 0.633 local terms energy: -146.981761 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -360.415036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.415036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.415036 (E_RNA) where: Base-Base interactions energy: -216.480 where: short stacking energy: -111.071 Base-Backbone interact. energy: -1.378 local terms energy: -142.557279 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -769.833808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.833808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.833808 (E_RNA) where: Base-Base interactions energy: -539.211 where: short stacking energy: -240.660 Base-Backbone interact. energy: -0.697 local terms energy: -229.925568 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -61.856 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: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -726.349134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.349134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.349134 (E_RNA) where: Base-Base interactions energy: -525.556 where: short stacking energy: -215.863 Base-Backbone interact. energy: -1.198 local terms energy: -199.594598 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -49.330 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -735.504233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.504233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.504233 (E_RNA) where: Base-Base interactions energy: -516.445 where: short stacking energy: -207.549 Base-Backbone interact. energy: -1.057 local terms energy: -218.002664 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -55.086 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -656.986486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.986486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.986486 (E_RNA) where: Base-Base interactions energy: -452.073 where: short stacking energy: -191.902 Base-Backbone interact. energy: 0.182 local terms energy: -205.095969 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -614.240182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.240182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.240182 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -197.078 Base-Backbone interact. energy: 0.226 local terms energy: -193.901680 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -53.076 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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -605.141680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.141680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141680 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.918 local terms energy: -185.223962 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -42.049 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -607.642296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.642296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642296 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.408 local terms energy: -186.679046 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -503.160219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.160219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.160219 (E_RNA) where: Base-Base interactions energy: -346.945 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.696 local terms energy: -155.519222 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -23.455 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -397.821607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.821607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.821607 (E_RNA) where: Base-Base interactions energy: -236.556 where: short stacking energy: -111.541 Base-Backbone interact. energy: 0.052 local terms energy: -161.317206 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -357.031505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.031505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.031505 (E_RNA) where: Base-Base interactions energy: -231.723 where: short stacking energy: -99.870 Base-Backbone interact. energy: 0.662 local terms energy: -125.971073 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -779.929601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.929601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.929601 (E_RNA) where: Base-Base interactions energy: -550.765 where: short stacking energy: -246.411 Base-Backbone interact. energy: -1.406 local terms energy: -227.758045 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -735.949854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.949854 (E_RNA) where: Base-Base interactions energy: -520.631 where: short stacking energy: -217.773 Base-Backbone interact. energy: -0.303 local terms energy: -215.016636 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -747.876444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.876444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.876444 (E_RNA) where: Base-Base interactions energy: -545.660 where: short stacking energy: -224.783 Base-Backbone interact. energy: 5.829 local terms energy: -208.045627 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -51.800 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -655.743492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.743492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.743492 (E_RNA) where: Base-Base interactions energy: -455.666 where: short stacking energy: -190.532 Base-Backbone interact. energy: -1.576 local terms energy: -198.501911 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -605.473122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.473122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473122 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -193.407 Base-Backbone interact. energy: -0.679 local terms energy: -191.077948 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -51.128 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: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -615.555009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.555009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.555009 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -173.468 Base-Backbone interact. energy: -0.392 local terms energy: -184.460824 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -36.244 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -558.702773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.702773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702773 (E_RNA) where: Base-Base interactions energy: -380.624 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.343 local terms energy: -177.735186 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -497.005693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.005693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.005693 (E_RNA) where: Base-Base interactions energy: -348.462 where: short stacking energy: -157.822 Base-Backbone interact. energy: -1.081 local terms energy: -147.462588 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -398.357566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.357566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.357566 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.143 local terms energy: -134.388781 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -345.242583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.242583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.242583 (E_RNA) where: Base-Base interactions energy: -209.723 where: short stacking energy: -111.907 Base-Backbone interact. energy: -1.063 local terms energy: -134.456382 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -784.691798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.691798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.691798 (E_RNA) where: Base-Base interactions energy: -549.552 where: short stacking energy: -232.564 Base-Backbone interact. energy: -1.493 local terms energy: -233.647291 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -67.259 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -735.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.560720 (E_RNA) where: Base-Base interactions energy: -519.731 where: short stacking energy: -223.724 Base-Backbone interact. energy: -0.187 local terms energy: -215.642619 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -730.766343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.766343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.766343 (E_RNA) where: Base-Base interactions energy: -523.706 where: short stacking energy: -207.292 Base-Backbone interact. energy: 2.010 local terms energy: -209.070365 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -687.063670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.063670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.063670 (E_RNA) where: Base-Base interactions energy: -492.571 where: short stacking energy: -191.022 Base-Backbone interact. energy: 1.805 local terms energy: -196.297665 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -53.106 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: 132 Temperature: 1.100000 Total energy: -640.595241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.595241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.595241 (E_RNA) where: Base-Base interactions energy: -444.182 where: short stacking energy: -202.403 Base-Backbone interact. energy: -0.405 local terms energy: -196.008514 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -617.639329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.639329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.639329 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -168.625 Base-Backbone interact. energy: -1.761 local terms energy: -189.329503 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -541.803301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.803301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.803301 (E_RNA) where: Base-Base interactions energy: -377.126 where: short stacking energy: -156.447 Base-Backbone interact. energy: -2.579 local terms energy: -162.099024 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -476.337603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.337603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.337603 (E_RNA) where: Base-Base interactions energy: -315.841 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.559 local terms energy: -159.937621 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -29.078 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -376.449113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.449113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.449113 (E_RNA) where: Base-Base interactions energy: -232.140 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.577 local terms energy: -143.731883 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -270.625592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.625592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.625592 (E_RNA) where: Base-Base interactions energy: -142.249 where: short stacking energy: -103.127 Base-Backbone interact. energy: 4.793 local terms energy: -133.169790 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -778.710502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.710502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.710502 (E_RNA) where: Base-Base interactions energy: -549.172 where: short stacking energy: -243.642 Base-Backbone interact. energy: -1.219 local terms energy: -228.319548 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -33.543 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -741.967791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.967791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.967791 (E_RNA) where: Base-Base interactions energy: -526.558 where: short stacking energy: -214.003 Base-Backbone interact. energy: -1.555 local terms energy: -213.854792 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -717.919925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.919925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.919925 (E_RNA) where: Base-Base interactions energy: -518.051 where: short stacking energy: -191.607 Base-Backbone interact. energy: 1.569 local terms energy: -201.438139 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -43.499 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -688.452744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.452744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.452744 (E_RNA) where: Base-Base interactions energy: -480.518 where: short stacking energy: -203.265 Base-Backbone interact. energy: 0.890 local terms energy: -208.824515 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -635.776508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.776508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.776508 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -201.359 Base-Backbone interact. energy: 0.185 local terms energy: -191.827413 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -22.890 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: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -625.192364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.192364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.192364 (E_RNA) where: Base-Base interactions energy: -463.513 where: short stacking energy: -190.041 Base-Backbone interact. energy: 0.391 local terms energy: -162.070653 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -556.738928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.738928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738928 (E_RNA) where: Base-Base interactions energy: -400.707 where: short stacking energy: -163.391 Base-Backbone interact. energy: -1.917 local terms energy: -154.115151 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -26.481 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -474.281943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281943 (E_RNA) where: Base-Base interactions energy: -313.734 where: short stacking energy: -155.891 Base-Backbone interact. energy: -1.449 local terms energy: -159.099056 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -25.184 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -414.682504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.682504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.682504 (E_RNA) where: Base-Base interactions energy: -256.891 where: short stacking energy: -131.471 Base-Backbone interact. energy: -1.258 local terms energy: -156.534191 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -289.650987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.650987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.650987 (E_RNA) where: Base-Base interactions energy: -137.691 where: short stacking energy: -80.619 Base-Backbone interact. energy: 1.719 local terms energy: -153.678512 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -776.913038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.913038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.913038 (E_RNA) where: Base-Base interactions energy: -550.995 where: short stacking energy: -246.148 Base-Backbone interact. energy: -0.453 local terms energy: -225.464404 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -65.266 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -752.113924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.113924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.113924 (E_RNA) where: Base-Base interactions energy: -535.022 where: short stacking energy: -222.809 Base-Backbone interact. energy: -0.617 local terms energy: -216.474688 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -56.820 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -702.253810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.253810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.253810 (E_RNA) where: Base-Base interactions energy: -490.169 where: short stacking energy: -201.824 Base-Backbone interact. energy: -2.451 local terms energy: -209.633811 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -712.536593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.536593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.536593 (E_RNA) where: Base-Base interactions energy: -510.630 where: short stacking energy: -213.446 Base-Backbone interact. energy: -0.918 local terms energy: -200.988213 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -54.429 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -657.837233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.837233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.837233 (E_RNA) where: Base-Base interactions energy: -458.153 where: short stacking energy: -189.357 Base-Backbone interact. energy: -1.776 local terms energy: -197.909068 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -605.482573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482573 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -180.600 Base-Backbone interact. energy: 3.626 local terms energy: -193.992228 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -499.312248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.312248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.312248 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.683 local terms energy: -163.891923 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -517.086070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.086070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.086070 (E_RNA) where: Base-Base interactions energy: -358.397 where: short stacking energy: -150.294 Base-Backbone interact. energy: -0.935 local terms energy: -157.753644 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -397.936068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.936068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.936068 (E_RNA) where: Base-Base interactions energy: -247.513 where: short stacking energy: -122.179 Base-Backbone interact. energy: 0.649 local terms energy: -151.071774 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -290.985063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.985063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.985063 (E_RNA) where: Base-Base interactions energy: -157.142 where: short stacking energy: -84.641 Base-Backbone interact. energy: 0.195 local terms energy: -134.038611 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -774.902174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.902174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.902174 (E_RNA) where: Base-Base interactions energy: -532.895 where: short stacking energy: -239.505 Base-Backbone interact. energy: -0.958 local terms energy: -241.048815 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -71.466 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -726.981042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.981042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.981042 (E_RNA) where: Base-Base interactions energy: -520.873 where: short stacking energy: -210.259 Base-Backbone interact. energy: -1.152 local terms energy: -204.955696 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -57.360 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -712.106884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.106884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.106884 (E_RNA) where: Base-Base interactions energy: -505.258 where: short stacking energy: -208.204 Base-Backbone interact. energy: 5.738 local terms energy: -212.587182 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -52.357 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -705.362707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.362707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.362707 (E_RNA) where: Base-Base interactions energy: -503.208 where: short stacking energy: -200.865 Base-Backbone interact. energy: -1.773 local terms energy: -200.382462 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -647.188642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.188642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.188642 (E_RNA) where: Base-Base interactions energy: -447.716 where: short stacking energy: -176.150 Base-Backbone interact. energy: -1.040 local terms energy: -198.432562 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -599.504142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504142 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -189.918 Base-Backbone interact. energy: -0.774 local terms energy: -166.531581 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -504.723006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.723006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.723006 (E_RNA) where: Base-Base interactions energy: -337.904 where: short stacking energy: -148.651 Base-Backbone interact. energy: 1.565 local terms energy: -168.384644 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -29.921 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -515.769209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.769209 (E_RNA) where: Base-Base interactions energy: -347.059 where: short stacking energy: -146.729 Base-Backbone interact. energy: -1.228 local terms energy: -167.482427 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -28.691 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -381.945682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.945682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.945682 (E_RNA) where: Base-Base interactions energy: -226.786 where: short stacking energy: -101.471 Base-Backbone interact. energy: -2.290 local terms energy: -152.869849 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -24.757 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: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -304.440087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.440087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.440087 (E_RNA) where: Base-Base interactions energy: -179.691 where: short stacking energy: -91.253 Base-Backbone interact. energy: 0.050 local terms energy: -124.799170 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.282 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -778.374202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.374202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.374202 (E_RNA) where: Base-Base interactions energy: -534.681 where: short stacking energy: -239.869 Base-Backbone interact. energy: -1.965 local terms energy: -241.728447 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -36.919 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -717.435679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.435679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.435679 (E_RNA) where: Base-Base interactions energy: -514.631 where: short stacking energy: -212.093 Base-Backbone interact. energy: -1.282 local terms energy: -201.522004 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -29.234 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -741.030677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.030677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.030677 (E_RNA) where: Base-Base interactions energy: -524.475 where: short stacking energy: -222.022 Base-Backbone interact. energy: -0.147 local terms energy: -216.409288 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -681.302759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.302759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.302759 (E_RNA) where: Base-Base interactions energy: -486.909 where: short stacking energy: -196.134 Base-Backbone interact. energy: 0.536 local terms energy: -194.929884 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -661.793938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.793938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.793938 (E_RNA) where: Base-Base interactions energy: -466.558 where: short stacking energy: -200.009 Base-Backbone interact. energy: -1.424 local terms energy: -193.811317 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -587.907138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.907138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907138 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -181.324 Base-Backbone interact. energy: -1.092 local terms energy: -198.411597 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -536.072415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.072415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.072415 (E_RNA) where: Base-Base interactions energy: -359.405 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.187 local terms energy: -176.480236 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -483.124465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.124465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.124465 (E_RNA) where: Base-Base interactions energy: -301.738 where: short stacking energy: -131.075 Base-Backbone interact. energy: -2.408 local terms energy: -178.978110 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -32.199 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: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -398.808684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.808684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.808684 (E_RNA) where: Base-Base interactions energy: -244.440 where: short stacking energy: -120.502 Base-Backbone interact. energy: -1.280 local terms energy: -153.088560 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -22.141 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -306.675541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.675541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.675541 (E_RNA) where: Base-Base interactions energy: -168.251 where: short stacking energy: -98.289 Base-Backbone interact. energy: 0.213 local terms energy: -138.637997 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -783.638303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.638303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.638303 (E_RNA) where: Base-Base interactions energy: -545.174 where: short stacking energy: -249.285 Base-Backbone interact. energy: -1.036 local terms energy: -237.428151 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -72.628 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -726.487480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.487480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.487480 (E_RNA) where: Base-Base interactions energy: -512.978 where: short stacking energy: -216.036 Base-Backbone interact. energy: -0.515 local terms energy: -212.994909 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -717.772470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.772470 (E_RNA) where: Base-Base interactions energy: -507.663 where: short stacking energy: -201.253 Base-Backbone interact. energy: -0.210 local terms energy: -209.898959 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -50.559 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: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -673.182668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.182668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.182668 (E_RNA) where: Base-Base interactions energy: -458.594 where: short stacking energy: -197.356 Base-Backbone interact. energy: -2.331 local terms energy: -212.257485 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -57.364 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -657.871441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.871441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.871441 (E_RNA) where: Base-Base interactions energy: -462.384 where: short stacking energy: -194.111 Base-Backbone interact. energy: -1.315 local terms energy: -194.172245 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -38.426 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -595.733117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733117 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -181.981 Base-Backbone interact. energy: -0.849 local terms energy: -192.396777 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.175 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -542.847738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847738 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -160.441 Base-Backbone interact. energy: -1.043 local terms energy: -159.816743 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -500.108290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.108290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.108290 (E_RNA) where: Base-Base interactions energy: -335.247 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.690 local terms energy: -164.171613 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -369.250797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.250797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.250797 (E_RNA) where: Base-Base interactions energy: -229.048 where: short stacking energy: -111.669 Base-Backbone interact. energy: 1.527 local terms energy: -141.730457 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -261.351038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.351038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.351038 (E_RNA) where: Base-Base interactions energy: -127.980 where: short stacking energy: -67.779 Base-Backbone interact. energy: 0.301 local terms energy: -133.672254 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -779.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.635451 (E_RNA) where: Base-Base interactions energy: -541.770 where: short stacking energy: -240.126 Base-Backbone interact. energy: 0.932 local terms energy: -238.797158 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -733.673765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.673765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.673765 (E_RNA) where: Base-Base interactions energy: -523.143 where: short stacking energy: -214.710 Base-Backbone interact. energy: -0.861 local terms energy: -209.670224 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -51.263 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -707.073845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.073845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.073845 (E_RNA) where: Base-Base interactions energy: -502.630 where: short stacking energy: -203.175 Base-Backbone interact. energy: -0.034 local terms energy: -204.410435 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -49.524 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -671.382831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.382831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.382831 (E_RNA) where: Base-Base interactions energy: -473.772 where: short stacking energy: -194.650 Base-Backbone interact. energy: 2.317 local terms energy: -199.927681 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -49.220 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -645.381126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.381126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.381126 (E_RNA) where: Base-Base interactions energy: -461.272 where: short stacking energy: -189.250 Base-Backbone interact. energy: -1.433 local terms energy: -182.676374 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -573.079947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.079947 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.768 local terms energy: -182.204364 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -546.198058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.198058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198058 (E_RNA) where: Base-Base interactions energy: -375.215 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.624 local terms energy: -170.358439 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -505.650324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.650324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.650324 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.330 local terms energy: -178.954604 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -285.263925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.263925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.263925 (E_RNA) where: Base-Base interactions energy: -156.414 where: short stacking energy: -92.524 Base-Backbone interact. energy: -1.412 local terms energy: -127.437540 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -13.255 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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -394.762644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.762644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.762644 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -99.428 Base-Backbone interact. energy: -3.323 local terms energy: -152.243742 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -772.193218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.193218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.193218 (E_RNA) where: Base-Base interactions energy: -538.956 where: short stacking energy: -236.169 Base-Backbone interact. energy: -1.371 local terms energy: -231.866365 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -66.787 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -739.154769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.154769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.154769 (E_RNA) where: Base-Base interactions energy: -525.274 where: short stacking energy: -212.998 Base-Backbone interact. energy: -2.069 local terms energy: -211.811517 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -723.188825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.188825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.188825 (E_RNA) where: Base-Base interactions energy: -512.068 where: short stacking energy: -200.595 Base-Backbone interact. energy: 0.371 local terms energy: -211.492171 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -49.292 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -669.648920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.648920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.648920 (E_RNA) where: Base-Base interactions energy: -468.569 where: short stacking energy: -206.628 Base-Backbone interact. energy: -1.265 local terms energy: -199.815341 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -652.267032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.267032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.267032 (E_RNA) where: Base-Base interactions energy: -465.396 where: short stacking energy: -186.070 Base-Backbone interact. energy: 0.414 local terms energy: -187.284538 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -558.723248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.723248 (E_RNA) where: Base-Base interactions energy: -374.982 where: short stacking energy: -166.897 Base-Backbone interact. energy: -1.952 local terms energy: -181.789215 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -33.760 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -548.735228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.735228 (E_RNA) where: Base-Base interactions energy: -382.000 where: short stacking energy: -170.455 Base-Backbone interact. energy: -1.055 local terms energy: -165.680776 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -492.163067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.163067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.163067 (E_RNA) where: Base-Base interactions energy: -322.041 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.291 local terms energy: -169.830948 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -310.109313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.109313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.109313 (E_RNA) where: Base-Base interactions energy: -165.674 where: short stacking energy: -97.282 Base-Backbone interact. energy: 2.342 local terms energy: -146.777305 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -381.856860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.856860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.856860 (E_RNA) where: Base-Base interactions energy: -249.858 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.548 local terms energy: -131.450281 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -781.916906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.916906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.916906 (E_RNA) where: Base-Base interactions energy: -540.886 where: short stacking energy: -240.440 Base-Backbone interact. energy: -3.558 local terms energy: -237.473237 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -71.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -738.263802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.263802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.263802 (E_RNA) where: Base-Base interactions energy: -522.515 where: short stacking energy: -219.277 Base-Backbone interact. energy: -0.453 local terms energy: -215.295256 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -723.879278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.879278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.879278 (E_RNA) where: Base-Base interactions energy: -516.665 where: short stacking energy: -218.303 Base-Backbone interact. energy: 0.526 local terms energy: -207.740189 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -53.376 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -694.006119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.006119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.006119 (E_RNA) where: Base-Base interactions energy: -490.426 where: short stacking energy: -215.314 Base-Backbone interact. energy: -1.929 local terms energy: -201.650250 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -668.148508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.148508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.148508 (E_RNA) where: Base-Base interactions energy: -458.136 where: short stacking energy: -192.646 Base-Backbone interact. energy: -1.144 local terms energy: -208.868605 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -53.087 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -548.417611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.417611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.417611 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -161.865 Base-Backbone interact. energy: 0.315 local terms energy: -180.687399 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -569.330565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330565 (E_RNA) where: Base-Base interactions energy: -393.365 where: short stacking energy: -168.068 Base-Backbone interact. energy: 0.100 local terms energy: -176.064658 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -485.088809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.088809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.088809 (E_RNA) where: Base-Base interactions energy: -332.271 where: short stacking energy: -141.493 Base-Backbone interact. energy: -1.980 local terms energy: -150.837820 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -422.478921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.478921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.478921 (E_RNA) where: Base-Base interactions energy: -267.022 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.952 local terms energy: -154.505186 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -33.409 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: 140 Temperature: 1.350000 Total energy: -278.646561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646561 (E_RNA) where: Base-Base interactions energy: -166.891 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.379 local terms energy: -111.376709 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: 6.625 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: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -777.060174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.060174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.060174 (E_RNA) where: Base-Base interactions energy: -537.604 where: short stacking energy: -228.817 Base-Backbone interact. energy: -2.161 local terms energy: -237.295823 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -69.137 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -746.955626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.955626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.955626 (E_RNA) where: Base-Base interactions energy: -532.330 where: short stacking energy: -230.823 Base-Backbone interact. energy: -1.242 local terms energy: -213.384227 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -703.368141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.368141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.368141 (E_RNA) where: Base-Base interactions energy: -503.586 where: short stacking energy: -202.122 Base-Backbone interact. energy: -1.850 local terms energy: -197.931930 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -44.853 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -679.727272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.727272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.727272 (E_RNA) where: Base-Base interactions energy: -478.024 where: short stacking energy: -200.338 Base-Backbone interact. energy: -1.430 local terms energy: -200.273884 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -671.855945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.855945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.855945 (E_RNA) where: Base-Base interactions energy: -463.551 where: short stacking energy: -192.496 Base-Backbone interact. energy: -1.547 local terms energy: -206.757725 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -612.063706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.063706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.063706 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -206.361 Base-Backbone interact. energy: -1.798 local terms energy: -181.472172 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -51.374 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -551.427476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.427476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.427476 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -167.309 Base-Backbone interact. energy: 0.580 local terms energy: -165.997342 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -33.416 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -492.132874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.132874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.132874 (E_RNA) where: Base-Base interactions energy: -323.503 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.765 local terms energy: -167.864898 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -412.814570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.814570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.814570 (E_RNA) where: Base-Base interactions energy: -270.266 where: short stacking energy: -139.648 Base-Backbone interact. energy: 0.575 local terms energy: -143.123753 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.106 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: 141 Temperature: 1.350000 Total energy: -287.490368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.490368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.490368 (E_RNA) where: Base-Base interactions energy: -158.984 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.170 local terms energy: -128.336174 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -14.003 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -761.814249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.814249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.814249 (E_RNA) where: Base-Base interactions energy: -544.838 where: short stacking energy: -219.188 Base-Backbone interact. energy: -2.716 local terms energy: -214.260083 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -57.287 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -765.199345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.199345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.199345 (E_RNA) where: Base-Base interactions energy: -537.583 where: short stacking energy: -236.235 Base-Backbone interact. energy: -0.105 local terms energy: -227.512010 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -706.502373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.502373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.502373 (E_RNA) where: Base-Base interactions energy: -491.509 where: short stacking energy: -198.899 Base-Backbone interact. energy: -0.446 local terms energy: -214.547982 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -712.607434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.607434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.607434 (E_RNA) where: Base-Base interactions energy: -522.761 where: short stacking energy: -223.729 Base-Backbone interact. energy: 2.661 local terms energy: -192.507646 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -55.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -638.866524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.866524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.866524 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -198.606 Base-Backbone interact. energy: -0.998 local terms energy: -187.843980 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -601.324987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.324987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324987 (E_RNA) where: Base-Base interactions energy: -416.268 where: short stacking energy: -182.184 Base-Backbone interact. energy: 1.161 local terms energy: -186.217923 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -52.616 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -508.183322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183322 (E_RNA) where: Base-Base interactions energy: -349.730 where: short stacking energy: -151.582 Base-Backbone interact. energy: -1.581 local terms energy: -156.871802 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -473.453062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.453062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.453062 (E_RNA) where: Base-Base interactions energy: -310.653 where: short stacking energy: -130.551 Base-Backbone interact. energy: -0.809 local terms energy: -161.990809 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -408.747734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.747734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.747734 (E_RNA) where: Base-Base interactions energy: -264.593 where: short stacking energy: -125.992 Base-Backbone interact. energy: 0.193 local terms energy: -144.347781 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -285.095418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.095418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.095418 (E_RNA) where: Base-Base interactions energy: -151.674 where: short stacking energy: -85.934 Base-Backbone interact. energy: -1.749 local terms energy: -131.671958 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -5.608 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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -751.150443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.150443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.150443 (E_RNA) where: Base-Base interactions energy: -533.636 where: short stacking energy: -222.612 Base-Backbone interact. energy: -0.878 local terms energy: -216.636387 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -752.869810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.869810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.869810 (E_RNA) where: Base-Base interactions energy: -537.466 where: short stacking energy: -227.484 Base-Backbone interact. energy: -1.731 local terms energy: -213.672970 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -59.648 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -713.085719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.085719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.085719 (E_RNA) where: Base-Base interactions energy: -504.620 where: short stacking energy: -193.465 Base-Backbone interact. energy: -1.007 local terms energy: -207.458253 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -711.266315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.266315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.266315 (E_RNA) where: Base-Base interactions energy: -513.092 where: short stacking energy: -208.191 Base-Backbone interact. energy: -0.607 local terms energy: -197.567123 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -57.200 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: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -650.267392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.267392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.267392 (E_RNA) where: Base-Base interactions energy: -464.995 where: short stacking energy: -192.224 Base-Backbone interact. energy: -1.455 local terms energy: -183.817681 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -597.045683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045683 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -191.440 Base-Backbone interact. energy: -0.364 local terms energy: -197.578561 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -497.949785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.949785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.949785 (E_RNA) where: Base-Base interactions energy: -336.075 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.716 local terms energy: -161.158552 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -493.110080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.110080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110080 (E_RNA) where: Base-Base interactions energy: -325.053 where: short stacking energy: -150.502 Base-Backbone interact. energy: -3.346 local terms energy: -164.710866 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -37.784 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -418.141612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.141612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.141612 (E_RNA) where: Base-Base interactions energy: -265.006 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.698 local terms energy: -152.437543 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -302.171547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171547 (E_RNA) where: Base-Base interactions energy: -157.989 where: short stacking energy: -91.736 Base-Backbone interact. energy: -2.541 local terms energy: -141.641159 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -767.204775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.204775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.204775 (E_RNA) where: Base-Base interactions energy: -544.806 where: short stacking energy: -239.244 Base-Backbone interact. energy: -1.162 local terms energy: -221.236529 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -62.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -743.883035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.883035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.883035 (E_RNA) where: Base-Base interactions energy: -533.943 where: short stacking energy: -219.918 Base-Backbone interact. energy: -0.374 local terms energy: -209.566259 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -57.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -723.562236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.562236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.562236 (E_RNA) where: Base-Base interactions energy: -519.622 where: short stacking energy: -210.270 Base-Backbone interact. energy: 0.343 local terms energy: -204.283360 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -682.819309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.819309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.819309 (E_RNA) where: Base-Base interactions energy: -487.055 where: short stacking energy: -197.624 Base-Backbone interact. energy: 0.221 local terms energy: -195.984602 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -53.971 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -653.782981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.782981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.782981 (E_RNA) where: Base-Base interactions energy: -458.437 where: short stacking energy: -191.587 Base-Backbone interact. energy: -2.332 local terms energy: -193.014138 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -43.391 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -586.176857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.176857 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.842 local terms energy: -184.043412 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -43.686 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -510.778274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.778274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.778274 (E_RNA) where: Base-Base interactions energy: -352.038 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.155 local terms energy: -158.585277 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -499.026204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.026204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026204 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.366 local terms energy: -161.396299 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -454.252983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.252983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.252983 (E_RNA) where: Base-Base interactions energy: -308.252 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.491 local terms energy: -145.510629 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -295.460596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.460596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.460596 (E_RNA) where: Base-Base interactions energy: -172.164 where: short stacking energy: -96.014 Base-Backbone interact. energy: -1.158 local terms energy: -122.138938 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -774.010157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.010157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.010157 (E_RNA) where: Base-Base interactions energy: -534.314 where: short stacking energy: -230.730 Base-Backbone interact. energy: -2.035 local terms energy: -237.661452 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -731.976348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.976348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.976348 (E_RNA) where: Base-Base interactions energy: -517.922 where: short stacking energy: -216.797 Base-Backbone interact. energy: 0.353 local terms energy: -214.406754 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -57.912 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -745.836200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.836200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.836200 (E_RNA) where: Base-Base interactions energy: -532.480 where: short stacking energy: -213.710 Base-Backbone interact. energy: -0.274 local terms energy: -213.082323 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -27.842 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -671.678441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.678441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.678441 (E_RNA) where: Base-Base interactions energy: -465.034 where: short stacking energy: -190.099 Base-Backbone interact. energy: -1.261 local terms energy: -205.383240 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -677.214496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.214496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.214496 (E_RNA) where: Base-Base interactions energy: -485.860 where: short stacking energy: -200.970 Base-Backbone interact. energy: 1.171 local terms energy: -192.525509 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -618.105160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.105160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.105160 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -196.673 Base-Backbone interact. energy: -0.588 local terms energy: -186.302425 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -490.423748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.423748 (E_RNA) where: Base-Base interactions energy: -321.252 where: short stacking energy: -154.270 Base-Backbone interact. energy: 0.544 local terms energy: -169.715537 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -33.709 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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -478.235600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.235600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.235600 (E_RNA) where: Base-Base interactions energy: -309.701 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.854 local terms energy: -167.680731 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -25.149 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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -456.575562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.575562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.575562 (E_RNA) where: Base-Base interactions energy: -301.002 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.853 local terms energy: -154.721183 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -286.781893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.781893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.781893 (E_RNA) where: Base-Base interactions energy: -151.601 where: short stacking energy: -83.216 Base-Backbone interact. energy: -0.797 local terms energy: -134.384407 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -767.530255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.530255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.530255 (E_RNA) where: Base-Base interactions energy: -534.483 where: short stacking energy: -240.253 Base-Backbone interact. energy: -1.870 local terms energy: -231.176904 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -745.004967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.004967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.004967 (E_RNA) where: Base-Base interactions energy: -532.481 where: short stacking energy: -209.074 Base-Backbone interact. energy: -2.002 local terms energy: -210.522040 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -54.084 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -709.537188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.537188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.537188 (E_RNA) where: Base-Base interactions energy: -502.639 where: short stacking energy: -204.127 Base-Backbone interact. energy: -0.224 local terms energy: -206.674179 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -650.809535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.809535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.809535 (E_RNA) where: Base-Base interactions energy: -458.038 where: short stacking energy: -188.756 Base-Backbone interact. energy: 3.461 local terms energy: -196.232417 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -629.990714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.990714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.990714 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -203.875 Base-Backbone interact. energy: -0.754 local terms energy: -200.249666 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -642.889691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.889691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.889691 (E_RNA) where: Base-Base interactions energy: -456.229 where: short stacking energy: -195.227 Base-Backbone interact. energy: -0.726 local terms energy: -185.935323 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -499.114093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.114093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114093 (E_RNA) where: Base-Base interactions energy: -333.614 where: short stacking energy: -160.484 Base-Backbone interact. energy: -2.643 local terms energy: -162.856537 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -32.077 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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -518.884715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.884715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.884715 (E_RNA) where: Base-Base interactions energy: -359.842 where: short stacking energy: -145.775 Base-Backbone interact. energy: -0.258 local terms energy: -158.784394 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -468.846012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.846012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.846012 (E_RNA) where: Base-Base interactions energy: -328.953 where: short stacking energy: -134.286 Base-Backbone interact. energy: -1.554 local terms energy: -138.338273 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -275.693161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.693161 (E_RNA) where: Base-Base interactions energy: -140.876 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.600 local terms energy: -134.216447 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -776.346465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.346465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.346465 (E_RNA) where: Base-Base interactions energy: -541.721 where: short stacking energy: -244.247 Base-Backbone interact. energy: -2.009 local terms energy: -232.617193 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -761.789082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.789082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.789082 (E_RNA) where: Base-Base interactions energy: -555.137 where: short stacking energy: -212.286 Base-Backbone interact. energy: -1.463 local terms energy: -205.188213 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -53.765 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -724.474765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.474765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.474765 (E_RNA) where: Base-Base interactions energy: -501.528 where: short stacking energy: -205.405 Base-Backbone interact. energy: -1.780 local terms energy: -221.166367 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -51.574 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -659.214266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.214266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.214266 (E_RNA) where: Base-Base interactions energy: -460.270 where: short stacking energy: -195.579 Base-Backbone interact. energy: -0.719 local terms energy: -198.225025 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -48.902 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -605.797546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.797546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.797546 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -184.992 Base-Backbone interact. energy: 2.193 local terms energy: -189.282374 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -618.569883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.569883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.569883 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -189.570 Base-Backbone interact. energy: 0.931 local terms energy: -176.102201 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -38.099 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -43.134 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -499.110788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.110788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.110788 (E_RNA) where: Base-Base interactions energy: -332.175 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.755 local terms energy: -166.180801 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -532.228043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.228043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.228043 (E_RNA) where: Base-Base interactions energy: -363.330 where: short stacking energy: -157.971 Base-Backbone interact. energy: -1.240 local terms energy: -167.658278 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -455.100476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.100476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.100476 (E_RNA) where: Base-Base interactions energy: -305.115 where: short stacking energy: -140.791 Base-Backbone interact. energy: 0.209 local terms energy: -150.195113 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -279.453710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453710 (E_RNA) where: Base-Base interactions energy: -150.644 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.492 local terms energy: -128.317752 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -6.660 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -778.850814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.850814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.850814 (E_RNA) where: Base-Base interactions energy: -551.555 where: short stacking energy: -241.799 Base-Backbone interact. energy: -1.117 local terms energy: -226.178245 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -741.137569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.137569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.137569 (E_RNA) where: Base-Base interactions energy: -537.757 where: short stacking energy: -203.231 Base-Backbone interact. energy: -0.454 local terms energy: -202.927105 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -55.598 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -730.067878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.067878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.067878 (E_RNA) where: Base-Base interactions energy: -521.190 where: short stacking energy: -218.811 Base-Backbone interact. energy: 0.843 local terms energy: -209.721066 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -55.562 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: 148 Temperature: 1.050000 Total energy: -649.600124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.600124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.600124 (E_RNA) where: Base-Base interactions energy: -463.499 where: short stacking energy: -187.055 Base-Backbone interact. energy: -1.162 local terms energy: -184.938253 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -640.532779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.532779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.532779 (E_RNA) where: Base-Base interactions energy: -459.393 where: short stacking energy: -187.986 Base-Backbone interact. energy: 5.062 local terms energy: -186.201992 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -584.021761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.021761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021761 (E_RNA) where: Base-Base interactions energy: -400.447 where: short stacking energy: -165.376 Base-Backbone interact. energy: -1.583 local terms energy: -181.991674 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -40.207 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: 148 Temperature: 1.200000 Total energy: -553.499690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.499690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499690 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.447 local terms energy: -151.955716 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -490.737405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.737405 (E_RNA) where: Base-Base interactions energy: -329.084 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.271 local terms energy: -161.382324 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -33.536 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: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -453.462417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.462417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.462417 (E_RNA) where: Base-Base interactions energy: -306.148 where: short stacking energy: -138.393 Base-Backbone interact. energy: -1.702 local terms energy: -145.612690 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -288.647267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.647267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.647267 (E_RNA) where: Base-Base interactions energy: -147.039 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.298 local terms energy: -141.309603 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -777.829012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.829012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.829012 (E_RNA) where: Base-Base interactions energy: -545.179 where: short stacking energy: -247.158 Base-Backbone interact. energy: 1.505 local terms energy: -234.154666 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -66.547 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -759.152082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.152082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.152082 (E_RNA) where: Base-Base interactions energy: -539.719 where: short stacking energy: -225.043 Base-Backbone interact. energy: -0.648 local terms energy: -218.785474 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -692.255028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.255028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.255028 (E_RNA) where: Base-Base interactions energy: -500.016 where: short stacking energy: -200.176 Base-Backbone interact. energy: -1.220 local terms energy: -191.019412 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -43.997 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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -690.128154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.128154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.128154 (E_RNA) where: Base-Base interactions energy: -492.954 where: short stacking energy: -201.899 Base-Backbone interact. energy: -1.802 local terms energy: -195.372670 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -649.053448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.053448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.053448 (E_RNA) where: Base-Base interactions energy: -455.096 where: short stacking energy: -197.158 Base-Backbone interact. energy: -1.511 local terms energy: -192.446885 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -620.763618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.763618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.763618 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -192.710 Base-Backbone interact. energy: -0.042 local terms energy: -198.653902 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -555.018051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018051 (E_RNA) where: Base-Base interactions energy: -388.589 where: short stacking energy: -175.836 Base-Backbone interact. energy: -3.536 local terms energy: -162.893515 where: bonds (distance) C4'-P energy: -34.409 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -495.048090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.048090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.048090 (E_RNA) where: Base-Base interactions energy: -330.732 where: short stacking energy: -133.232 Base-Backbone interact. energy: 0.351 local terms energy: -164.667583 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -462.811473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.811473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.811473 (E_RNA) where: Base-Base interactions energy: -304.418 where: short stacking energy: -141.094 Base-Backbone interact. energy: -0.536 local terms energy: -157.857496 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -275.973044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.973044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.973044 (E_RNA) where: Base-Base interactions energy: -156.936 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.162 local terms energy: -118.874903 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -1.307 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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -783.024811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.024811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.024811 (E_RNA) where: Base-Base interactions energy: -543.571 where: short stacking energy: -238.394 Base-Backbone interact. energy: -1.481 local terms energy: -237.972602 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -65.949 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -755.085428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.085428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.085428 (E_RNA) where: Base-Base interactions energy: -539.365 where: short stacking energy: -217.157 Base-Backbone interact. energy: -2.587 local terms energy: -213.133966 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -30.641 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: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -718.139241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.139241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.139241 (E_RNA) where: Base-Base interactions energy: -510.249 where: short stacking energy: -219.617 Base-Backbone interact. energy: 0.746 local terms energy: -208.635925 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -716.744396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.744396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.744396 (E_RNA) where: Base-Base interactions energy: -503.450 where: short stacking energy: -215.332 Base-Backbone interact. energy: -0.195 local terms energy: -213.099635 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -59.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -612.759907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.759907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.759907 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -182.865 Base-Backbone interact. energy: -0.402 local terms energy: -195.207497 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -631.771083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.771083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.771083 (E_RNA) where: Base-Base interactions energy: -449.975 where: short stacking energy: -172.861 Base-Backbone interact. energy: 1.017 local terms energy: -182.812829 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -563.224969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.224969 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -171.082 Base-Backbone interact. energy: -1.806 local terms energy: -164.115094 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -488.955332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.955332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.955332 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.546 local terms energy: -161.512497 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -460.207382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.207382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.207382 (E_RNA) where: Base-Base interactions energy: -300.797 where: short stacking energy: -134.756 Base-Backbone interact. energy: -1.677 local terms energy: -157.733602 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -22.913 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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -280.520731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.520731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.520731 (E_RNA) where: Base-Base interactions energy: -150.591 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.668 local terms energy: -129.261420 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -774.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.589101 (E_RNA) where: Base-Base interactions energy: -541.927 where: short stacking energy: -233.811 Base-Backbone interact. energy: -0.241 local terms energy: -232.420655 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -71.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -738.631540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.631540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.631540 (E_RNA) where: Base-Base interactions energy: -532.027 where: short stacking energy: -205.699 Base-Backbone interact. energy: -1.220 local terms energy: -205.384940 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -30.423 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -712.672382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.672382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.672382 (E_RNA) where: Base-Base interactions energy: -499.896 where: short stacking energy: -217.590 Base-Backbone interact. energy: -0.851 local terms energy: -211.924899 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -686.060726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.060726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.060726 (E_RNA) where: Base-Base interactions energy: -490.683 where: short stacking energy: -205.961 Base-Backbone interact. energy: -1.409 local terms energy: -193.968629 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -602.351821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.351821 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -183.151 Base-Backbone interact. energy: 2.631 local terms energy: -198.550235 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -623.034558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.034558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.034558 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.730 local terms energy: -191.335445 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -581.359025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.359025 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -175.212 Base-Backbone interact. energy: -0.601 local terms energy: -176.572936 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -45.230 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -461.705337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.705337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.705337 (E_RNA) where: Base-Base interactions energy: -295.302 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.609 local terms energy: -165.794695 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -461.491987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.491987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491987 (E_RNA) where: Base-Base interactions energy: -313.435 where: short stacking energy: -140.177 Base-Backbone interact. energy: 1.780 local terms energy: -149.836688 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.629 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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -278.105652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.105652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.105652 (E_RNA) where: Base-Base interactions energy: -149.407 where: short stacking energy: -94.679 Base-Backbone interact. energy: -0.780 local terms energy: -127.918456 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -787.881714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.881714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.881714 (E_RNA) where: Base-Base interactions energy: -541.362 where: short stacking energy: -246.170 Base-Backbone interact. energy: -2.094 local terms energy: -244.425631 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -36.120 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -738.479103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.479103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.479103 (E_RNA) where: Base-Base interactions energy: -517.020 where: short stacking energy: -209.107 Base-Backbone interact. energy: -2.375 local terms energy: -219.084704 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -52.678 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -717.327682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.327682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.327682 (E_RNA) where: Base-Base interactions energy: -515.976 where: short stacking energy: -215.576 Base-Backbone interact. energy: -2.060 local terms energy: -199.291565 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -662.030272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.030272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.030272 (E_RNA) where: Base-Base interactions energy: -473.945 where: short stacking energy: -196.163 Base-Backbone interact. energy: -0.857 local terms energy: -187.227662 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -651.234061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.234061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.234061 (E_RNA) where: Base-Base interactions energy: -465.569 where: short stacking energy: -185.022 Base-Backbone interact. energy: -0.303 local terms energy: -185.361423 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -590.263158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.263158 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.160 local terms energy: -187.528924 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -569.105571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105571 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.051 local terms energy: -188.012413 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -37.936 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: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -475.329104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.329104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.329104 (E_RNA) where: Base-Base interactions energy: -297.073 where: short stacking energy: -128.579 Base-Backbone interact. energy: -2.020 local terms energy: -176.236207 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -24.326 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -439.664589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.664589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.664589 (E_RNA) where: Base-Base interactions energy: -292.628 where: short stacking energy: -122.586 Base-Backbone interact. energy: 1.461 local terms energy: -148.497290 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -276.998490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.998490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.998490 (E_RNA) where: Base-Base interactions energy: -137.320 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.455 local terms energy: -139.223480 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -774.620334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.620334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.620334 (E_RNA) where: Base-Base interactions energy: -547.235 where: short stacking energy: -233.498 Base-Backbone interact. energy: -2.041 local terms energy: -225.344417 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -63.642 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -725.677101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.677101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.677101 (E_RNA) where: Base-Base interactions energy: -534.968 where: short stacking energy: -206.463 Base-Backbone interact. energy: -3.700 local terms energy: -187.008844 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -702.166570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.166570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.166570 (E_RNA) where: Base-Base interactions energy: -496.500 where: short stacking energy: -217.790 Base-Backbone interact. energy: -0.434 local terms energy: -205.232224 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -58.383 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: 153 Temperature: 1.050000 Total energy: -652.544447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.544447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.544447 (E_RNA) where: Base-Base interactions energy: -462.159 where: short stacking energy: -187.532 Base-Backbone interact. energy: -1.246 local terms energy: -189.139667 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -668.418262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.418262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.418262 (E_RNA) where: Base-Base interactions energy: -483.892 where: short stacking energy: -198.088 Base-Backbone interact. energy: -0.998 local terms energy: -183.527814 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -53.468 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: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -589.899598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899598 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -175.895 Base-Backbone interact. energy: -1.105 local terms energy: -179.657811 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -561.259416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.259416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.259416 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -163.130 Base-Backbone interact. energy: -2.018 local terms energy: -173.444739 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -489.110110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.110110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.110110 (E_RNA) where: Base-Base interactions energy: -325.422 where: short stacking energy: -148.512 Base-Backbone interact. energy: -2.919 local terms energy: -160.768867 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -466.949999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.949999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.949999 (E_RNA) where: Base-Base interactions energy: -315.319 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.314 local terms energy: -151.317573 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -271.310540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.310540 (E_RNA) where: Base-Base interactions energy: -142.456 where: short stacking energy: -74.875 Base-Backbone interact. energy: -1.377 local terms energy: -127.478029 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -773.801911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.801911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.801911 (E_RNA) where: Base-Base interactions energy: -548.248 where: short stacking energy: -242.800 Base-Backbone interact. energy: 0.302 local terms energy: -225.855943 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -33.427 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -730.513351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.513351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.513351 (E_RNA) where: Base-Base interactions energy: -527.915 where: short stacking energy: -209.869 Base-Backbone interact. energy: -3.282 local terms energy: -199.316085 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -51.701 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -722.376665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.376665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.376665 (E_RNA) where: Base-Base interactions energy: -506.629 where: short stacking energy: -211.143 Base-Backbone interact. energy: -0.584 local terms energy: -215.164483 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -57.487 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -664.105633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.105633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.105633 (E_RNA) where: Base-Base interactions energy: -463.805 where: short stacking energy: -179.644 Base-Backbone interact. energy: -1.321 local terms energy: -198.978759 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -39.122 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -670.395705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.395705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.395705 (E_RNA) where: Base-Base interactions energy: -482.166 where: short stacking energy: -194.925 Base-Backbone interact. energy: 3.611 local terms energy: -191.840262 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.606 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -557.821521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821521 (E_RNA) where: Base-Base interactions energy: -389.218 where: short stacking energy: -176.741 Base-Backbone interact. energy: -0.625 local terms energy: -167.977953 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -563.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378481 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -156.351 Base-Backbone interact. energy: -2.603 local terms energy: -182.754373 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -505.496019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.496019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496019 (E_RNA) where: Base-Base interactions energy: -339.917 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.314 local terms energy: -165.264977 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -461.373600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.373600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.373600 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -137.269 Base-Backbone interact. energy: 0.087 local terms energy: -136.704938 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -281.572463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.572463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.572463 (E_RNA) where: Base-Base interactions energy: -159.158 where: short stacking energy: -85.894 Base-Backbone interact. energy: -0.061 local terms energy: -122.352996 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -9.812 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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -783.437051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.437051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.437051 (E_RNA) where: Base-Base interactions energy: -546.872 where: short stacking energy: -242.975 Base-Backbone interact. energy: -0.228 local terms energy: -236.337565 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -737.195069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.195069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.195069 (E_RNA) where: Base-Base interactions energy: -518.887 where: short stacking energy: -223.220 Base-Backbone interact. energy: -0.450 local terms energy: -217.859007 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -62.369 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -723.308129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.308129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.308129 (E_RNA) where: Base-Base interactions energy: -520.340 where: short stacking energy: -204.278 Base-Backbone interact. energy: -0.757 local terms energy: -202.210911 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -690.623173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.623173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.623173 (E_RNA) where: Base-Base interactions energy: -494.431 where: short stacking energy: -202.433 Base-Backbone interact. energy: 0.649 local terms energy: -196.841751 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -648.033149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.033149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.033149 (E_RNA) where: Base-Base interactions energy: -463.416 where: short stacking energy: -186.715 Base-Backbone interact. energy: -1.517 local terms energy: -183.100355 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -571.237534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237534 (E_RNA) where: Base-Base interactions energy: -391.657 where: short stacking energy: -179.416 Base-Backbone interact. energy: -2.624 local terms energy: -176.956566 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -575.699386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699386 (E_RNA) where: Base-Base interactions energy: -382.710 where: short stacking energy: -164.068 Base-Backbone interact. energy: 1.389 local terms energy: -194.378794 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -536.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691001 (E_RNA) where: Base-Base interactions energy: -364.188 where: short stacking energy: -156.384 Base-Backbone interact. energy: -2.080 local terms energy: -170.422134 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -26.796 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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -483.913832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.913832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.913832 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -142.639 Base-Backbone interact. energy: -1.317 local terms energy: -164.454624 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -280.076446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.076446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.076446 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -78.838 Base-Backbone interact. energy: -0.079 local terms energy: -134.182778 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -756.031605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.031605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.031605 (E_RNA) where: Base-Base interactions energy: -532.684 where: short stacking energy: -242.689 Base-Backbone interact. energy: -0.255 local terms energy: -223.093064 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -27.502 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -755.500555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.500555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.500555 (E_RNA) where: Base-Base interactions energy: -529.074 where: short stacking energy: -225.157 Base-Backbone interact. energy: -1.101 local terms energy: -225.326014 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -64.263 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -695.200926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.200926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.200926 (E_RNA) where: Base-Base interactions energy: -504.973 where: short stacking energy: -205.483 Base-Backbone interact. energy: -1.114 local terms energy: -189.113676 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -688.430349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.430349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.430349 (E_RNA) where: Base-Base interactions energy: -484.350 where: short stacking energy: -194.334 Base-Backbone interact. energy: -0.792 local terms energy: -203.287538 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -649.508756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.508756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.508756 (E_RNA) where: Base-Base interactions energy: -448.033 where: short stacking energy: -185.753 Base-Backbone interact. energy: -1.259 local terms energy: -200.216167 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -44.087 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -590.465734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.465734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.465734 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -178.683 Base-Backbone interact. energy: -1.050 local terms energy: -175.385581 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -42.154 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: 156 Temperature: 1.200000 Total energy: -549.645061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645061 (E_RNA) where: Base-Base interactions energy: -393.698 where: short stacking energy: -161.067 Base-Backbone interact. energy: -1.124 local terms energy: -154.822744 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -521.308397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.308397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.308397 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -136.633 Base-Backbone interact. energy: -2.323 local terms energy: -176.749193 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -471.836808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.836808 (E_RNA) where: Base-Base interactions energy: -302.085 where: short stacking energy: -144.819 Base-Backbone interact. energy: 0.226 local terms energy: -169.977694 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -275.791507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.791507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.791507 (E_RNA) where: Base-Base interactions energy: -152.201 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.738 local terms energy: -122.852222 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -742.892693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.892693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.892693 (E_RNA) where: Base-Base interactions energy: -515.546 where: short stacking energy: -224.740 Base-Backbone interact. energy: 0.638 local terms energy: -227.984447 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -756.392803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.392803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.392803 (E_RNA) where: Base-Base interactions energy: -545.151 where: short stacking energy: -244.787 Base-Backbone interact. energy: -1.576 local terms energy: -209.665175 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -714.604794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.604794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.604794 (E_RNA) where: Base-Base interactions energy: -509.420 where: short stacking energy: -219.166 Base-Backbone interact. energy: -2.744 local terms energy: -202.440199 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -664.760419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.760419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.760419 (E_RNA) where: Base-Base interactions energy: -472.008 where: short stacking energy: -189.261 Base-Backbone interact. energy: -0.440 local terms energy: -192.313062 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -49.324 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: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -652.234885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.234885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.234885 (E_RNA) where: Base-Base interactions energy: -464.774 where: short stacking energy: -184.706 Base-Backbone interact. energy: -1.532 local terms energy: -185.928769 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -584.683418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683418 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.291 local terms energy: -183.860142 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -511.034166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.034166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.034166 (E_RNA) where: Base-Base interactions energy: -323.425 where: short stacking energy: -155.084 Base-Backbone interact. energy: -1.594 local terms energy: -186.014902 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -540.036351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.036351 (E_RNA) where: Base-Base interactions energy: -365.196 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.452 local terms energy: -174.387896 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -449.806254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.806254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.806254 (E_RNA) where: Base-Base interactions energy: -291.772 where: short stacking energy: -121.169 Base-Backbone interact. energy: -2.598 local terms energy: -155.436004 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -279.436982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.436982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.436982 (E_RNA) where: Base-Base interactions energy: -145.190 where: short stacking energy: -85.229 Base-Backbone interact. energy: -0.180 local terms energy: -134.066948 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -758.433746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.433746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.433746 (E_RNA) where: Base-Base interactions energy: -521.424 where: short stacking energy: -218.341 Base-Backbone interact. energy: -2.232 local terms energy: -234.777040 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -758.764167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.764167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.764167 (E_RNA) where: Base-Base interactions energy: -525.241 where: short stacking energy: -235.941 Base-Backbone interact. energy: -1.443 local terms energy: -232.080585 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -65.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -725.518187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.518187 (E_RNA) where: Base-Base interactions energy: -502.545 where: short stacking energy: -200.445 Base-Backbone interact. energy: -1.319 local terms energy: -221.653777 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -693.886276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.886276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.886276 (E_RNA) where: Base-Base interactions energy: -482.863 where: short stacking energy: -205.332 Base-Backbone interact. energy: -0.476 local terms energy: -210.547617 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -56.344 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -645.923165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.923165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.923165 (E_RNA) where: Base-Base interactions energy: -460.985 where: short stacking energy: -194.675 Base-Backbone interact. energy: -0.088 local terms energy: -184.850102 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -41.948 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: 158 Temperature: 1.150000 Total energy: -568.488947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488947 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -172.251 Base-Backbone interact. energy: 1.696 local terms energy: -158.519386 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.613 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -532.294549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.294549 (E_RNA) where: Base-Base interactions energy: -371.390 where: short stacking energy: -172.696 Base-Backbone interact. energy: 1.107 local terms energy: -162.011901 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -486.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.477018 (E_RNA) where: Base-Base interactions energy: -312.762 where: short stacking energy: -140.755 Base-Backbone interact. energy: 3.753 local terms energy: -177.467244 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -32.896 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: 158 Temperature: 1.300000 Total energy: -456.763557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.763557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.763557 (E_RNA) where: Base-Base interactions energy: -304.172 where: short stacking energy: -128.508 Base-Backbone interact. energy: 1.395 local terms energy: -153.987124 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -271.755767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.755767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.755767 (E_RNA) where: Base-Base interactions energy: -131.032 where: short stacking energy: -76.983 Base-Backbone interact. energy: 2.777 local terms energy: -143.501573 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -742.790951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.790951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.790951 (E_RNA) where: Base-Base interactions energy: -517.968 where: short stacking energy: -229.730 Base-Backbone interact. energy: -0.417 local terms energy: -224.405818 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -745.671929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.671929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.671929 (E_RNA) where: Base-Base interactions energy: -527.994 where: short stacking energy: -240.426 Base-Backbone interact. energy: -2.067 local terms energy: -215.610654 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -64.028 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: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -703.333021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.333021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.333021 (E_RNA) where: Base-Base interactions energy: -500.154 where: short stacking energy: -217.782 Base-Backbone interact. energy: 1.143 local terms energy: -204.321230 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -690.103547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.103547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.103547 (E_RNA) where: Base-Base interactions energy: -484.870 where: short stacking energy: -200.093 Base-Backbone interact. energy: 0.061 local terms energy: -205.294818 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -643.594867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.594867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.594867 (E_RNA) where: Base-Base interactions energy: -449.458 where: short stacking energy: -186.280 Base-Backbone interact. energy: -1.100 local terms energy: -193.036937 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -583.390678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.390678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390678 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -172.861 Base-Backbone interact. energy: -1.648 local terms energy: -169.353509 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -557.200153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200153 (E_RNA) where: Base-Base interactions energy: -382.674 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.544 local terms energy: -173.981819 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -477.917912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.917912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.917912 (E_RNA) where: Base-Base interactions energy: -320.720 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.562 local terms energy: -156.635652 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -487.895910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.895910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.895910 (E_RNA) where: Base-Base interactions energy: -328.548 where: short stacking energy: -151.585 Base-Backbone interact. energy: 1.995 local terms energy: -161.342768 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -33.604 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: 159 Temperature: 1.350000 Total energy: -285.869371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.869371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.869371 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -93.685 Base-Backbone interact. energy: 3.594 local terms energy: -125.799101 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -13.075 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: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -763.328024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.328024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.328024 (E_RNA) where: Base-Base interactions energy: -535.053 where: short stacking energy: -236.582 Base-Backbone interact. energy: -2.441 local terms energy: -225.834780 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -62.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -725.238394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.238394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.238394 (E_RNA) where: Base-Base interactions energy: -507.992 where: short stacking energy: -209.318 Base-Backbone interact. energy: -1.251 local terms energy: -215.995366 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -57.740 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -682.041514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.041514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.041514 (E_RNA) where: Base-Base interactions energy: -482.537 where: short stacking energy: -196.221 Base-Backbone interact. energy: -1.658 local terms energy: -197.846223 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -53.553 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -678.869204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.869204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.869204 (E_RNA) where: Base-Base interactions energy: -473.639 where: short stacking energy: -197.189 Base-Backbone interact. energy: -0.108 local terms energy: -205.121989 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.798 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -593.663950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663950 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -173.738 Base-Backbone interact. energy: -1.280 local terms energy: -183.846883 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -597.374850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374850 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -182.367 Base-Backbone interact. energy: -3.969 local terms energy: -189.408055 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -44.333 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: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -548.178639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.178639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178639 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.755 local terms energy: -168.773899 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -523.594116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594116 (E_RNA) where: Base-Base interactions energy: -352.388 where: short stacking energy: -155.913 Base-Backbone interact. energy: -1.007 local terms energy: -170.199227 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -470.847030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.847030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.847030 (E_RNA) where: Base-Base interactions energy: -317.563 where: short stacking energy: -147.017 Base-Backbone interact. energy: 1.119 local terms energy: -154.403892 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -290.728647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.728647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.728647 (E_RNA) where: Base-Base interactions energy: -153.343 where: short stacking energy: -94.925 Base-Backbone interact. energy: 0.222 local terms energy: -137.607003 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -782.821164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.821164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.821164 (E_RNA) where: Base-Base interactions energy: -550.877 where: short stacking energy: -245.626 Base-Backbone interact. energy: -0.790 local terms energy: -231.153363 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -69.606 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: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -721.735210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.735210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.735210 (E_RNA) where: Base-Base interactions energy: -512.105 where: short stacking energy: -201.097 Base-Backbone interact. energy: 0.946 local terms energy: -210.576711 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -49.661 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -709.873778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.873778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.873778 (E_RNA) where: Base-Base interactions energy: -513.437 where: short stacking energy: -223.673 Base-Backbone interact. energy: -0.517 local terms energy: -195.918981 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -24.995 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -671.821813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.821813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.821813 (E_RNA) where: Base-Base interactions energy: -465.886 where: short stacking energy: -198.379 Base-Backbone interact. energy: 0.301 local terms energy: -206.236335 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -53.793 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: 161 Temperature: 1.100000 Total energy: -591.053472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.053472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053472 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -183.159 Base-Backbone interact. energy: -1.569 local terms energy: -186.901153 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -38.098 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -595.216434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216434 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -181.306 Base-Backbone interact. energy: -1.335 local terms energy: -186.201473 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -586.010172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010172 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.684 local terms energy: -180.420160 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -43.210 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -541.782506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.782506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782506 (E_RNA) where: Base-Base interactions energy: -388.230 where: short stacking energy: -165.348 Base-Backbone interact. energy: -1.468 local terms energy: -152.084063 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -458.976577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.976577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.976577 (E_RNA) where: Base-Base interactions energy: -292.980 where: short stacking energy: -125.736 Base-Backbone interact. energy: 0.621 local terms energy: -166.617343 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -25.733 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: 161 Temperature: 1.350000 Total energy: -286.473064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.473064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.473064 (E_RNA) where: Base-Base interactions energy: -161.577 where: short stacking energy: -85.387 Base-Backbone interact. energy: 2.428 local terms energy: -127.324444 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -766.192337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.192337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.192337 (E_RNA) where: Base-Base interactions energy: -541.474 where: short stacking energy: -235.215 Base-Backbone interact. energy: -1.075 local terms energy: -223.643456 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -708.996579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.996579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.996579 (E_RNA) where: Base-Base interactions energy: -485.870 where: short stacking energy: -213.308 Base-Backbone interact. energy: -2.990 local terms energy: -220.136680 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -713.986876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.986876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.986876 (E_RNA) where: Base-Base interactions energy: -501.823 where: short stacking energy: -210.807 Base-Backbone interact. energy: -1.073 local terms energy: -211.090679 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -673.591611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.591611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.591611 (E_RNA) where: Base-Base interactions energy: -471.704 where: short stacking energy: -187.359 Base-Backbone interact. energy: 0.031 local terms energy: -201.918140 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -33.640 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -614.463335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.463335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463335 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -196.508 Base-Backbone interact. energy: -0.256 local terms energy: -206.514237 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -49.778 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: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -558.918649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918649 (E_RNA) where: Base-Base interactions energy: -386.316 where: short stacking energy: -162.600 Base-Backbone interact. energy: 0.209 local terms energy: -172.811541 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -523.095385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.095385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.095385 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -156.968 Base-Backbone interact. energy: 0.190 local terms energy: -149.426227 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -561.129138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129138 (E_RNA) where: Base-Base interactions energy: -371.247 where: short stacking energy: -169.040 Base-Backbone interact. energy: 2.069 local terms energy: -191.951756 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -455.375140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.375140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.375140 (E_RNA) where: Base-Base interactions energy: -304.138 where: short stacking energy: -137.359 Base-Backbone interact. energy: 0.113 local terms energy: -151.349887 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -328.276362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.276362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.276362 (E_RNA) where: Base-Base interactions energy: -193.601 where: short stacking energy: -105.281 Base-Backbone interact. energy: -0.839 local terms energy: -133.836396 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -767.029554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.029554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.029554 (E_RNA) where: Base-Base interactions energy: -537.805 where: short stacking energy: -243.279 Base-Backbone interact. energy: -1.182 local terms energy: -228.042915 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -67.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -729.196651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.196651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.196651 (E_RNA) where: Base-Base interactions energy: -513.120 where: short stacking energy: -209.921 Base-Backbone interact. energy: 0.538 local terms energy: -216.614390 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -32.981 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -702.490657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.490657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.490657 (E_RNA) where: Base-Base interactions energy: -489.859 where: short stacking energy: -205.382 Base-Backbone interact. energy: -1.704 local terms energy: -210.927531 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -54.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -665.915451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.915451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.915451 (E_RNA) where: Base-Base interactions energy: -477.521 where: short stacking energy: -198.359 Base-Backbone interact. energy: -1.539 local terms energy: -186.855852 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -48.918 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -626.746559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.746559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.746559 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -183.007 Base-Backbone interact. energy: -0.908 local terms energy: -203.321927 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -45.498 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -590.203075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203075 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -170.499 Base-Backbone interact. energy: -1.013 local terms energy: -191.049880 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -506.364519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.364519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.364519 (E_RNA) where: Base-Base interactions energy: -352.668 where: short stacking energy: -146.688 Base-Backbone interact. energy: 1.066 local terms energy: -154.762095 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -545.783602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.783602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783602 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.518 local terms energy: -156.620759 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -448.920895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.920895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.920895 (E_RNA) where: Base-Base interactions energy: -294.151 where: short stacking energy: -127.619 Base-Backbone interact. energy: -1.040 local terms energy: -153.730666 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -273.996603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.996603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.996603 (E_RNA) where: Base-Base interactions energy: -147.726 where: short stacking energy: -56.351 Base-Backbone interact. energy: -0.282 local terms energy: -125.988534 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: 8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -787.075064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.075064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.075064 (E_RNA) where: Base-Base interactions energy: -546.686 where: short stacking energy: -248.619 Base-Backbone interact. energy: -0.735 local terms energy: -239.653982 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -722.991289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.991289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.991289 (E_RNA) where: Base-Base interactions energy: -503.693 where: short stacking energy: -221.791 Base-Backbone interact. energy: -1.063 local terms energy: -218.235452 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -31.265 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: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -700.740876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.740876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.740876 (E_RNA) where: Base-Base interactions energy: -493.709 where: short stacking energy: -192.407 Base-Backbone interact. energy: -2.069 local terms energy: -204.963772 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.223 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -703.625101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.625101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.625101 (E_RNA) where: Base-Base interactions energy: -494.243 where: short stacking energy: -204.288 Base-Backbone interact. energy: -2.968 local terms energy: -206.413788 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -599.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879167 (E_RNA) where: Base-Base interactions energy: -411.730 where: short stacking energy: -177.411 Base-Backbone interact. energy: -0.424 local terms energy: -187.725374 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -40.711 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -583.250929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.250929 (E_RNA) where: Base-Base interactions energy: -406.357 where: short stacking energy: -174.479 Base-Backbone interact. energy: 0.336 local terms energy: -177.229814 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -575.515026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515026 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.999 local terms energy: -178.125091 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -493.791387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.791387 (E_RNA) where: Base-Base interactions energy: -333.652 where: short stacking energy: -151.833 Base-Backbone interact. energy: 3.709 local terms energy: -163.848404 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -36.879 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -30.993 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -500.167183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.167183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.167183 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.723 local terms energy: -144.950198 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -26.873 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -321.565776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.565776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.565776 (E_RNA) where: Base-Base interactions energy: -189.492 where: short stacking energy: -93.596 Base-Backbone interact. energy: 0.111 local terms energy: -132.184711 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -783.901290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.901290 (E_RNA) where: Base-Base interactions energy: -542.635 where: short stacking energy: -243.224 Base-Backbone interact. energy: -1.396 local terms energy: -239.870273 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -69.066 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -732.151728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.151728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.151728 (E_RNA) where: Base-Base interactions energy: -504.450 where: short stacking energy: -227.445 Base-Backbone interact. energy: 2.135 local terms energy: -229.836012 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -64.527 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: 165 Temperature: 1.000000 Total energy: -710.537928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.537928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.537928 (E_RNA) where: Base-Base interactions energy: -494.330 where: short stacking energy: -200.015 Base-Backbone interact. energy: -1.544 local terms energy: -214.664323 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -704.053149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.053149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.053149 (E_RNA) where: Base-Base interactions energy: -506.771 where: short stacking energy: -204.061 Base-Backbone interact. energy: 0.455 local terms energy: -197.737221 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -55.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -606.320015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.320015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.320015 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -176.672 Base-Backbone interact. energy: -2.106 local terms energy: -182.253332 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -619.051764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.051764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.051764 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -196.627 Base-Backbone interact. energy: -1.137 local terms energy: -184.499968 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -596.465014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.465014 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -184.353 Base-Backbone interact. energy: -1.613 local terms energy: -187.565044 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -44.725 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -547.874105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.874105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.874105 (E_RNA) where: Base-Base interactions energy: -383.070 where: short stacking energy: -159.231 Base-Backbone interact. energy: -1.309 local terms energy: -163.494179 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -459.188684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.188684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.188684 (E_RNA) where: Base-Base interactions energy: -316.191 where: short stacking energy: -138.272 Base-Backbone interact. energy: -1.964 local terms energy: -141.034081 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -368.289989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.289989 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -108.927 Base-Backbone interact. energy: -1.254 local terms energy: -129.610841 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -12.818 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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -780.098258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.098258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.098258 (E_RNA) where: Base-Base interactions energy: -544.242 where: short stacking energy: -246.929 Base-Backbone interact. energy: -0.207 local terms energy: -235.648600 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -34.702 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -725.086500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.086500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.086500 (E_RNA) where: Base-Base interactions energy: -501.256 where: short stacking energy: -208.110 Base-Backbone interact. energy: 3.809 local terms energy: -227.639695 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -58.463 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -725.584269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.584269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.584269 (E_RNA) where: Base-Base interactions energy: -518.488 where: short stacking energy: -196.273 Base-Backbone interact. energy: -1.450 local terms energy: -205.646339 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -48.086 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -691.195124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.195124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.195124 (E_RNA) where: Base-Base interactions energy: -496.580 where: short stacking energy: -203.399 Base-Backbone interact. energy: -0.742 local terms energy: -193.873694 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -635.695602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.695602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.695602 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -181.004 Base-Backbone interact. energy: -0.935 local terms energy: -188.494697 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -586.236172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.236172 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -162.872 Base-Backbone interact. energy: -1.094 local terms energy: -182.436640 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -589.827718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.827718 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -192.794 Base-Backbone interact. energy: -2.187 local terms energy: -172.191127 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -556.674371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.674371 (E_RNA) where: Base-Base interactions energy: -375.345 where: short stacking energy: -166.418 Base-Backbone interact. energy: -3.230 local terms energy: -178.099400 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -39.425 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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -409.808535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.808535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.808535 (E_RNA) where: Base-Base interactions energy: -259.127 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.318 local terms energy: -150.363712 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -413.024345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.024345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.024345 (E_RNA) where: Base-Base interactions energy: -272.011 where: short stacking energy: -117.356 Base-Backbone interact. energy: -2.065 local terms energy: -138.948418 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -13.682 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: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -776.534210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.534210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.534210 (E_RNA) where: Base-Base interactions energy: -548.059 where: short stacking energy: -241.225 Base-Backbone interact. energy: -1.231 local terms energy: -227.244559 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -65.686 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -723.635718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.635718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.635718 (E_RNA) where: Base-Base interactions energy: -519.039 where: short stacking energy: -213.824 Base-Backbone interact. energy: 1.985 local terms energy: -206.582297 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -699.976582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.976582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.976582 (E_RNA) where: Base-Base interactions energy: -485.933 where: short stacking energy: -202.630 Base-Backbone interact. energy: -2.957 local terms energy: -211.086418 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -29.072 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -698.010416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.010416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.010416 (E_RNA) where: Base-Base interactions energy: -488.096 where: short stacking energy: -195.589 Base-Backbone interact. energy: -1.980 local terms energy: -207.933900 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -615.013782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.013782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.013782 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -181.114 Base-Backbone interact. energy: 0.136 local terms energy: -200.765489 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -590.327856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.327856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.327856 (E_RNA) where: Base-Base interactions energy: -394.916 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.443 local terms energy: -194.969061 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -26.043 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -579.374288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374288 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -186.578 Base-Backbone interact. energy: 0.162 local terms energy: -183.006657 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -527.296698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296698 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -134.873 Base-Backbone interact. energy: -1.135 local terms energy: -171.572434 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -424.238851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.238851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.238851 (E_RNA) where: Base-Base interactions energy: -268.982 where: short stacking energy: -126.389 Base-Backbone interact. energy: 0.102 local terms energy: -155.358862 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -404.369492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.369492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.369492 (E_RNA) where: Base-Base interactions energy: -254.236 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.176 local terms energy: -149.957500 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -763.178014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.178014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.178014 (E_RNA) where: Base-Base interactions energy: -537.991 where: short stacking energy: -226.958 Base-Backbone interact. energy: -1.708 local terms energy: -223.478832 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -63.530 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -727.007519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.007519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.007519 (E_RNA) where: Base-Base interactions energy: -509.172 where: short stacking energy: -214.452 Base-Backbone interact. energy: -0.369 local terms energy: -217.466487 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -53.802 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: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -712.845125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.845125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.845125 (E_RNA) where: Base-Base interactions energy: -507.447 where: short stacking energy: -210.388 Base-Backbone interact. energy: -0.668 local terms energy: -204.730091 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -52.185 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -690.895758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.895758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.895758 (E_RNA) where: Base-Base interactions energy: -472.598 where: short stacking energy: -212.636 Base-Backbone interact. energy: -0.950 local terms energy: -217.347665 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -59.987 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -635.817832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.817832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.817832 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -193.906 Base-Backbone interact. energy: -0.425 local terms energy: -207.195896 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -51.600 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: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -585.233055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.233055 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -152.868 Base-Backbone interact. energy: -1.154 local terms energy: -186.936671 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -39.646 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -564.782847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.782847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.782847 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -186.008 Base-Backbone interact. energy: -1.796 local terms energy: -174.073641 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -524.690000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.690000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.690000 (E_RNA) where: Base-Base interactions energy: -373.631 where: short stacking energy: -159.207 Base-Backbone interact. energy: 0.140 local terms energy: -151.199097 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -29.312 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -448.974361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.974361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.974361 (E_RNA) where: Base-Base interactions energy: -288.800 where: short stacking energy: -123.741 Base-Backbone interact. energy: -2.030 local terms energy: -158.143916 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -418.129671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.129671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.129671 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.242 local terms energy: -146.888371 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -779.950418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.950418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.950418 (E_RNA) where: Base-Base interactions energy: -549.246 where: short stacking energy: -246.602 Base-Backbone interact. energy: -2.799 local terms energy: -227.906001 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -70.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -727.458718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.458718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.458718 (E_RNA) where: Base-Base interactions energy: -525.946 where: short stacking energy: -224.321 Base-Backbone interact. energy: 0.336 local terms energy: -201.848620 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -45.298 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -708.376514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.376514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.376514 (E_RNA) where: Base-Base interactions energy: -499.690 where: short stacking energy: -204.474 Base-Backbone interact. energy: 0.309 local terms energy: -208.994697 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -22.500 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -674.756969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.756969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.756969 (E_RNA) where: Base-Base interactions energy: -471.429 where: short stacking energy: -205.282 Base-Backbone interact. energy: 0.275 local terms energy: -203.603755 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -55.725 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -651.795427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.795427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.795427 (E_RNA) where: Base-Base interactions energy: -470.384 where: short stacking energy: -191.466 Base-Backbone interact. energy: -1.114 local terms energy: -180.297014 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -30.961 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -571.624536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.624536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.624536 (E_RNA) where: Base-Base interactions energy: -397.606 where: short stacking energy: -158.711 Base-Backbone interact. energy: -3.551 local terms energy: -170.467874 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -537.326674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.326674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.326674 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -166.336 Base-Backbone interact. energy: -2.134 local terms energy: -170.570438 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -522.517780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.517780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.517780 (E_RNA) where: Base-Base interactions energy: -357.948 where: short stacking energy: -150.335 Base-Backbone interact. energy: -1.488 local terms energy: -163.081401 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -408.742270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.742270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.742270 (E_RNA) where: Base-Base interactions energy: -244.121 where: short stacking energy: -101.514 Base-Backbone interact. energy: -1.142 local terms energy: -163.479945 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -394.927190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.927190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927190 (E_RNA) where: Base-Base interactions energy: -272.216 where: short stacking energy: -127.035 Base-Backbone interact. energy: -1.010 local terms energy: -121.700962 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -771.560970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.560970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.560970 (E_RNA) where: Base-Base interactions energy: -540.121 where: short stacking energy: -235.507 Base-Backbone interact. energy: -2.114 local terms energy: -229.326102 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -65.683 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -727.919664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.919664 (E_RNA) where: Base-Base interactions energy: -503.257 where: short stacking energy: -210.380 Base-Backbone interact. energy: -1.457 local terms energy: -223.205019 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -699.537747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.537747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.537747 (E_RNA) where: Base-Base interactions energy: -480.549 where: short stacking energy: -197.673 Base-Backbone interact. energy: -1.602 local terms energy: -217.386944 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -52.346 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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -680.830684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.830684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.830684 (E_RNA) where: Base-Base interactions energy: -468.292 where: short stacking energy: -208.962 Base-Backbone interact. energy: -2.620 local terms energy: -209.918820 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -56.921 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -652.057042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.057042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.057042 (E_RNA) where: Base-Base interactions energy: -458.841 where: short stacking energy: -188.407 Base-Backbone interact. energy: -1.002 local terms energy: -192.214002 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -47.806 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -607.657479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657479 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -178.433 Base-Backbone interact. energy: -1.631 local terms energy: -188.447783 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -523.316179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.316179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.316179 (E_RNA) where: Base-Base interactions energy: -346.296 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.383 local terms energy: -176.637284 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -543.199220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199220 (E_RNA) where: Base-Base interactions energy: -361.926 where: short stacking energy: -148.343 Base-Backbone interact. energy: -1.538 local terms energy: -179.735019 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -32.793 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: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -414.564677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.564677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.564677 (E_RNA) where: Base-Base interactions energy: -268.567 where: short stacking energy: -124.062 Base-Backbone interact. energy: 0.307 local terms energy: -146.304649 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -396.606643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.606643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.606643 (E_RNA) where: Base-Base interactions energy: -259.818 where: short stacking energy: -102.378 Base-Backbone interact. energy: -1.045 local terms energy: -135.743400 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -764.724509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.724509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.724509 (E_RNA) where: Base-Base interactions energy: -536.370 where: short stacking energy: -233.053 Base-Backbone interact. energy: -1.414 local terms energy: -226.939868 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -722.650100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.650100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.650100 (E_RNA) where: Base-Base interactions energy: -510.558 where: short stacking energy: -215.578 Base-Backbone interact. energy: 3.344 local terms energy: -215.436077 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -711.504915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.504915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.504915 (E_RNA) where: Base-Base interactions energy: -510.404 where: short stacking energy: -215.090 Base-Backbone interact. energy: 5.527 local terms energy: -206.628393 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -56.162 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -659.591429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.591429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.591429 (E_RNA) where: Base-Base interactions energy: -457.773 where: short stacking energy: -179.075 Base-Backbone interact. energy: -1.188 local terms energy: -200.630673 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -41.061 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -654.521204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.521204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.521204 (E_RNA) where: Base-Base interactions energy: -456.335 where: short stacking energy: -205.499 Base-Backbone interact. energy: -0.962 local terms energy: -197.223966 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -51.314 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: 171 Temperature: 1.150000 Total energy: -611.904622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.904622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.904622 (E_RNA) where: Base-Base interactions energy: -434.381 where: short stacking energy: -176.006 Base-Backbone interact. energy: -0.878 local terms energy: -176.646287 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -39.806 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: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -535.241805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241805 (E_RNA) where: Base-Base interactions energy: -356.270 where: short stacking energy: -170.949 Base-Backbone interact. energy: -1.180 local terms energy: -177.791440 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -46.027 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -564.772741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.772741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772741 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -163.354 Base-Backbone interact. energy: 0.057 local terms energy: -166.106694 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -445.868254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.868254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.868254 (E_RNA) where: Base-Base interactions energy: -291.702 where: short stacking energy: -150.699 Base-Backbone interact. energy: -1.066 local terms energy: -153.100272 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -427.130641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.130641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.130641 (E_RNA) where: Base-Base interactions energy: -278.514 where: short stacking energy: -142.889 Base-Backbone interact. energy: -1.487 local terms energy: -147.129259 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -30.805 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -776.440641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.440641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.440641 (E_RNA) where: Base-Base interactions energy: -541.923 where: short stacking energy: -235.209 Base-Backbone interact. energy: -1.583 local terms energy: -232.933964 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -719.976021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.976021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.976021 (E_RNA) where: Base-Base interactions energy: -494.253 where: short stacking energy: -222.691 Base-Backbone interact. energy: -1.632 local terms energy: -224.090541 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -719.744392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.744392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.744392 (E_RNA) where: Base-Base interactions energy: -508.579 where: short stacking energy: -211.605 Base-Backbone interact. energy: -0.691 local terms energy: -210.474218 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -663.150566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.150566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.150566 (E_RNA) where: Base-Base interactions energy: -454.606 where: short stacking energy: -187.839 Base-Backbone interact. energy: -0.197 local terms energy: -208.347829 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.720 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -649.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.656125 (E_RNA) where: Base-Base interactions energy: -456.011 where: short stacking energy: -194.202 Base-Backbone interact. energy: -2.173 local terms energy: -191.471999 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -571.126693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.126693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126693 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.523 local terms energy: -177.599514 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -563.463975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.463975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463975 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -167.725 Base-Backbone interact. energy: 3.046 local terms energy: -162.341855 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -536.478317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.478317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.478317 (E_RNA) where: Base-Base interactions energy: -360.585 where: short stacking energy: -178.971 Base-Backbone interact. energy: 2.735 local terms energy: -178.628872 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -449.559230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.559230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.559230 (E_RNA) where: Base-Base interactions energy: -274.700 where: short stacking energy: -127.939 Base-Backbone interact. energy: 0.331 local terms energy: -175.189509 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -31.160 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -407.350078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.350078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.350078 (E_RNA) where: Base-Base interactions energy: -260.053 where: short stacking energy: -120.967 Base-Backbone interact. energy: 1.439 local terms energy: -148.735254 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -781.948383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.948383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.948383 (E_RNA) where: Base-Base interactions energy: -550.234 where: short stacking energy: -245.023 Base-Backbone interact. energy: -0.205 local terms energy: -231.510072 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -73.015 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: 173 Temperature: 0.950000 Total energy: -726.930723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.930723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.930723 (E_RNA) where: Base-Base interactions energy: -515.108 where: short stacking energy: -208.659 Base-Backbone interact. energy: 1.995 local terms energy: -213.817493 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -46.320 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -684.955621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.955621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.955621 (E_RNA) where: Base-Base interactions energy: -468.611 where: short stacking energy: -201.021 Base-Backbone interact. energy: -1.299 local terms energy: -215.045560 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -677.557811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.557811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.557811 (E_RNA) where: Base-Base interactions energy: -473.325 where: short stacking energy: -210.955 Base-Backbone interact. energy: -0.636 local terms energy: -203.596456 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -649.778874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.778874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.778874 (E_RNA) where: Base-Base interactions energy: -454.641 where: short stacking energy: -197.842 Base-Backbone interact. energy: -2.347 local terms energy: -192.791117 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -552.008231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008231 (E_RNA) where: Base-Base interactions energy: -382.000 where: short stacking energy: -171.515 Base-Backbone interact. energy: 0.793 local terms energy: -170.801081 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -38.235 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -557.367383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367383 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.620 local terms energy: -173.732322 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -516.031880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.031880 (E_RNA) where: Base-Base interactions energy: -340.045 where: short stacking energy: -168.405 Base-Backbone interact. energy: 0.510 local terms energy: -176.497382 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -34.778 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -402.992970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.992970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.992970 (E_RNA) where: Base-Base interactions energy: -252.381 where: short stacking energy: -113.484 Base-Backbone interact. energy: 0.521 local terms energy: -151.132565 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -25.004 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -387.487416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.487416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.487416 (E_RNA) where: Base-Base interactions energy: -248.308 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.225 local terms energy: -138.953517 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -794.986069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.986069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.986069 (E_RNA) where: Base-Base interactions energy: -550.763 where: short stacking energy: -251.866 Base-Backbone interact. energy: -0.110 local terms energy: -244.113619 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -734.970576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.970576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.970576 (E_RNA) where: Base-Base interactions energy: -527.745 where: short stacking energy: -214.692 Base-Backbone interact. energy: 0.775 local terms energy: -208.000661 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -35.801 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: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -692.423917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.423917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.423917 (E_RNA) where: Base-Base interactions energy: -484.147 where: short stacking energy: -194.249 Base-Backbone interact. energy: -0.436 local terms energy: -207.840522 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -46.939 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -670.613454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.613454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.613454 (E_RNA) where: Base-Base interactions energy: -464.849 where: short stacking energy: -200.221 Base-Backbone interact. energy: -1.873 local terms energy: -203.892148 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -608.004088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.004088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004088 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -176.070 Base-Backbone interact. energy: 0.255 local terms energy: -194.026780 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -42.719 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -596.362690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.362690 (E_RNA) where: Base-Base interactions energy: -412.885 where: short stacking energy: -170.391 Base-Backbone interact. energy: 2.462 local terms energy: -185.940194 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -40.609 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: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -572.946677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.946677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.946677 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -152.811 Base-Backbone interact. energy: -2.121 local terms energy: -158.408723 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -528.988345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.988345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988345 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.501 local terms energy: -194.332071 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -44.599 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: 174 Temperature: 1.300000 Total energy: -404.127859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.127859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.127859 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -127.980 Base-Backbone interact. energy: 0.563 local terms energy: -150.717108 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -341.017239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017239 (E_RNA) where: Base-Base interactions energy: -210.148 where: short stacking energy: -107.393 Base-Backbone interact. energy: -1.818 local terms energy: -129.051048 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.198 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: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -772.494713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.494713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.494713 (E_RNA) where: Base-Base interactions energy: -535.046 where: short stacking energy: -238.781 Base-Backbone interact. energy: -0.879 local terms energy: -236.570209 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -63.665 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -739.500095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.500095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.500095 (E_RNA) where: Base-Base interactions energy: -521.572 where: short stacking energy: -218.386 Base-Backbone interact. energy: 0.850 local terms energy: -218.778396 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -681.206226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.206226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.206226 (E_RNA) where: Base-Base interactions energy: -486.362 where: short stacking energy: -192.562 Base-Backbone interact. energy: -0.724 local terms energy: -194.119920 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -52.610 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -612.332464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.332464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.332464 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -179.255 Base-Backbone interact. energy: -2.871 local terms energy: -172.753703 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -35.576 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: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -622.984023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.984023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.984023 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -178.193 Base-Backbone interact. energy: -0.523 local terms energy: -188.407144 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -38.735 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: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -618.849889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.849889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.849889 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -183.000 Base-Backbone interact. energy: -0.856 local terms energy: -183.043755 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -29.246 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -573.464744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464744 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -169.957 Base-Backbone interact. energy: 0.493 local terms energy: -169.253568 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -494.576341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.576341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.576341 (E_RNA) where: Base-Base interactions energy: -331.720 where: short stacking energy: -134.855 Base-Backbone interact. energy: -0.234 local terms energy: -162.622357 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -427.345656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.345656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.345656 (E_RNA) where: Base-Base interactions energy: -280.281 where: short stacking energy: -129.265 Base-Backbone interact. energy: 0.460 local terms energy: -147.523908 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -25.154 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: 175 Temperature: 1.350000 Total energy: -372.100876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.100876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.100876 (E_RNA) where: Base-Base interactions energy: -236.880 where: short stacking energy: -97.022 Base-Backbone interact. energy: 1.707 local terms energy: -136.928460 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -14.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -775.561021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.561021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.561021 (E_RNA) where: Base-Base interactions energy: -533.784 where: short stacking energy: -244.436 Base-Backbone interact. energy: -2.193 local terms energy: -239.583964 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -68.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -738.529626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.529626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.529626 (E_RNA) where: Base-Base interactions energy: -513.129 where: short stacking energy: -220.656 Base-Backbone interact. energy: -0.936 local terms energy: -224.464446 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -54.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -715.138005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.138005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.138005 (E_RNA) where: Base-Base interactions energy: -503.651 where: short stacking energy: -205.085 Base-Backbone interact. energy: -0.485 local terms energy: -211.001414 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -49.425 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -630.374592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.374592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.374592 (E_RNA) where: Base-Base interactions energy: -444.094 where: short stacking energy: -178.958 Base-Backbone interact. energy: -2.345 local terms energy: -183.935649 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -645.912129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.912129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.912129 (E_RNA) where: Base-Base interactions energy: -448.928 where: short stacking energy: -182.811 Base-Backbone interact. energy: -1.534 local terms energy: -195.450582 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -43.208 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: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -628.639733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.639733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.639733 (E_RNA) where: Base-Base interactions energy: -443.308 where: short stacking energy: -178.597 Base-Backbone interact. energy: -1.034 local terms energy: -184.298495 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -583.212042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212042 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -183.521 Base-Backbone interact. energy: -0.396 local terms energy: -170.428835 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -507.696367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.696367 (E_RNA) where: Base-Base interactions energy: -326.252 where: short stacking energy: -149.220 Base-Backbone interact. energy: -1.922 local terms energy: -179.522270 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -406.972661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.972661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.972661 (E_RNA) where: Base-Base interactions energy: -259.309 where: short stacking energy: -122.924 Base-Backbone interact. energy: -1.339 local terms energy: -146.324101 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -24.455 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -407.586180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.586180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.586180 (E_RNA) where: Base-Base interactions energy: -262.015 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.759 local terms energy: -144.812362 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -771.993214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.993214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.993214 (E_RNA) where: Base-Base interactions energy: -539.733 where: short stacking energy: -243.680 Base-Backbone interact. energy: -1.253 local terms energy: -231.006858 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -65.168 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -720.513949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.513949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.513949 (E_RNA) where: Base-Base interactions energy: -500.786 where: short stacking energy: -194.957 Base-Backbone interact. energy: -0.264 local terms energy: -219.464048 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -730.084442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.084442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.084442 (E_RNA) where: Base-Base interactions energy: -517.142 where: short stacking energy: -217.729 Base-Backbone interact. energy: -0.320 local terms energy: -212.622653 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -54.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -649.804646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.804646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.804646 (E_RNA) where: Base-Base interactions energy: -463.717 where: short stacking energy: -187.051 Base-Backbone interact. energy: -2.262 local terms energy: -183.825406 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.205 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -604.588555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588555 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -176.774 Base-Backbone interact. energy: -1.963 local terms energy: -185.142856 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -38.376 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -38.898 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -595.123167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123167 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.208 local terms energy: -177.801782 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -615.220804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.220804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.220804 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -185.985 Base-Backbone interact. energy: 0.245 local terms energy: -179.402097 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -418.862612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.862612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.862612 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.360 local terms energy: -163.594358 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -477.009527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.009527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.009527 (E_RNA) where: Base-Base interactions energy: -321.007 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.402 local terms energy: -155.600976 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -370.682498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.682498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682498 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.419 local terms energy: -134.712406 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -774.569853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.569853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.569853 (E_RNA) where: Base-Base interactions energy: -543.038 where: short stacking energy: -242.091 Base-Backbone interact. energy: -0.345 local terms energy: -231.186716 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -711.665859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.665859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.665859 (E_RNA) where: Base-Base interactions energy: -514.466 where: short stacking energy: -200.528 Base-Backbone interact. energy: -0.861 local terms energy: -196.338599 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -49.320 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -720.316381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.316381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.316381 (E_RNA) where: Base-Base interactions energy: -508.781 where: short stacking energy: -210.557 Base-Backbone interact. energy: -0.988 local terms energy: -210.547311 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -60.960 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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -648.498547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.498547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.498547 (E_RNA) where: Base-Base interactions energy: -463.894 where: short stacking energy: -186.305 Base-Backbone interact. energy: 6.462 local terms energy: -191.066612 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -45.291 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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -608.183672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.183672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.183672 (E_RNA) where: Base-Base interactions energy: -416.629 where: short stacking energy: -167.589 Base-Backbone interact. energy: -1.259 local terms energy: -190.295466 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -597.292108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.292108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292108 (E_RNA) where: Base-Base interactions energy: -426.148 where: short stacking energy: -170.939 Base-Backbone interact. energy: 1.723 local terms energy: -172.867193 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -608.352380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352380 (E_RNA) where: Base-Base interactions energy: -432.640 where: short stacking energy: -181.489 Base-Backbone interact. energy: -0.131 local terms energy: -175.582148 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -37.824 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: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -438.499131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.499131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.499131 (E_RNA) where: Base-Base interactions energy: -274.030 where: short stacking energy: -128.080 Base-Backbone interact. energy: 4.820 local terms energy: -169.289299 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -448.501627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.501627 (E_RNA) where: Base-Base interactions energy: -300.103 where: short stacking energy: -140.017 Base-Backbone interact. energy: -1.030 local terms energy: -147.368681 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -28.648 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -410.253123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.253123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.253123 (E_RNA) where: Base-Base interactions energy: -266.405 where: short stacking energy: -145.706 Base-Backbone interact. energy: -0.298 local terms energy: -143.549515 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -776.256533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.256533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.256533 (E_RNA) where: Base-Base interactions energy: -543.713 where: short stacking energy: -249.076 Base-Backbone interact. energy: -1.480 local terms energy: -231.062802 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -31.027 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: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -726.220432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.220432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.220432 (E_RNA) where: Base-Base interactions energy: -523.691 where: short stacking energy: -212.974 Base-Backbone interact. energy: -0.024 local terms energy: -202.505301 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -721.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.926937 (E_RNA) where: Base-Base interactions energy: -518.919 where: short stacking energy: -214.140 Base-Backbone interact. energy: -1.574 local terms energy: -201.434347 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -650.848616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.848616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.848616 (E_RNA) where: Base-Base interactions energy: -467.680 where: short stacking energy: -193.538 Base-Backbone interact. energy: 0.171 local terms energy: -183.340257 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -39.490 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: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -609.875503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875503 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -180.625 Base-Backbone interact. energy: -0.832 local terms energy: -197.200556 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -42.524 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: 179 Temperature: 1.150000 Total energy: -592.791503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791503 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -170.185 Base-Backbone interact. energy: -1.222 local terms energy: -170.692596 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -571.660692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.660692 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -178.964 Base-Backbone interact. energy: -1.146 local terms energy: -171.067471 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -44.322 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: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -521.454392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.454392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.454392 (E_RNA) where: Base-Base interactions energy: -349.805 where: short stacking energy: -155.582 Base-Backbone interact. energy: -1.613 local terms energy: -170.036724 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -425.529779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.529779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.529779 (E_RNA) where: Base-Base interactions energy: -272.510 where: short stacking energy: -126.883 Base-Backbone interact. energy: 0.187 local terms energy: -153.206648 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -28.548 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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -382.793610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.793610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.793610 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -109.061 Base-Backbone interact. energy: 1.127 local terms energy: -148.067903 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -779.268792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.268792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.268792 (E_RNA) where: Base-Base interactions energy: -539.364 where: short stacking energy: -238.866 Base-Backbone interact. energy: -0.459 local terms energy: -239.445619 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -68.664 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -724.517535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.517535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.517535 (E_RNA) where: Base-Base interactions energy: -519.458 where: short stacking energy: -210.568 Base-Backbone interact. energy: -0.083 local terms energy: -204.976431 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -708.355370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.355370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.355370 (E_RNA) where: Base-Base interactions energy: -514.427 where: short stacking energy: -214.735 Base-Backbone interact. energy: -0.899 local terms energy: -193.029468 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -653.379399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.379399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.379399 (E_RNA) where: Base-Base interactions energy: -465.709 where: short stacking energy: -185.759 Base-Backbone interact. energy: 1.725 local terms energy: -189.395200 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -46.526 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -627.195898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.195898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.195898 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -178.953 Base-Backbone interact. energy: -2.181 local terms energy: -187.666542 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -584.289512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289512 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -168.600 Base-Backbone interact. energy: -2.603 local terms energy: -179.299728 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -41.365 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -587.484573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.484573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484573 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -183.535 Base-Backbone interact. energy: -1.100 local terms energy: -174.360493 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -536.270728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.270728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.270728 (E_RNA) where: Base-Base interactions energy: -349.807 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.081 local terms energy: -186.382621 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -44.496 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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -423.456404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.456404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.456404 (E_RNA) where: Base-Base interactions energy: -270.893 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.977 local terms energy: -151.586033 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -367.784751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.784751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.784751 (E_RNA) where: Base-Base interactions energy: -248.040 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.247 local terms energy: -119.498241 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -762.968822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.968822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.968822 (E_RNA) where: Base-Base interactions energy: -532.219 where: short stacking energy: -233.062 Base-Backbone interact. energy: -1.933 local terms energy: -228.817075 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -731.573852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.573852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.573852 (E_RNA) where: Base-Base interactions energy: -518.870 where: short stacking energy: -206.896 Base-Backbone interact. energy: -0.824 local terms energy: -211.879932 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -699.333369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.333369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.333369 (E_RNA) where: Base-Base interactions energy: -488.340 where: short stacking energy: -194.817 Base-Backbone interact. energy: 0.062 local terms energy: -211.054650 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -674.347496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.347496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.347496 (E_RNA) where: Base-Base interactions energy: -468.187 where: short stacking energy: -193.286 Base-Backbone interact. energy: -0.935 local terms energy: -205.226002 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -615.639663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.639663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.639663 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -166.688 Base-Backbone interact. energy: -1.006 local terms energy: -177.261534 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -607.752144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.752144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.752144 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -182.403 Base-Backbone interact. energy: -2.501 local terms energy: -170.067915 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -591.352787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.352787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.352787 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -177.221 Base-Backbone interact. energy: -0.222 local terms energy: -184.879026 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -37.993 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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -505.601471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.601471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.601471 (E_RNA) where: Base-Base interactions energy: -330.456 where: short stacking energy: -144.541 Base-Backbone interact. energy: -1.377 local terms energy: -173.768369 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -35.691 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -398.652931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.652931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.652931 (E_RNA) where: Base-Base interactions energy: -260.116 where: short stacking energy: -124.753 Base-Backbone interact. energy: 0.030 local terms energy: -138.566967 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -16.911 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: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -388.942564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942564 (E_RNA) where: Base-Base interactions energy: -246.722 where: short stacking energy: -105.016 Base-Backbone interact. energy: -1.030 local terms energy: -141.190146 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -28.480 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: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -780.091874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.091874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.091874 (E_RNA) where: Base-Base interactions energy: -548.145 where: short stacking energy: -243.044 Base-Backbone interact. energy: -0.712 local terms energy: -231.234744 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -731.796352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.796352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.796352 (E_RNA) where: Base-Base interactions energy: -526.381 where: short stacking energy: -223.557 Base-Backbone interact. energy: 0.093 local terms energy: -205.507718 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -54.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -710.329146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.329146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.329146 (E_RNA) where: Base-Base interactions energy: -499.287 where: short stacking energy: -210.408 Base-Backbone interact. energy: 2.425 local terms energy: -213.467509 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -30.739 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -657.364325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.364325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.364325 (E_RNA) where: Base-Base interactions energy: -474.084 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.349 local terms energy: -182.931600 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -619.715472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.715472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.715472 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -176.695 Base-Backbone interact. energy: -2.704 local terms energy: -197.976539 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -644.680363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.680363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.680363 (E_RNA) where: Base-Base interactions energy: -452.808 where: short stacking energy: -192.700 Base-Backbone interact. energy: -3.169 local terms energy: -188.703235 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -597.377354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377354 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -186.897 Base-Backbone interact. energy: 2.197 local terms energy: -179.057456 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -471.543031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.543031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.543031 (E_RNA) where: Base-Base interactions energy: -311.035 where: short stacking energy: -134.394 Base-Backbone interact. energy: -1.704 local terms energy: -158.803893 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -25.478 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -407.783447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.783447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.783447 (E_RNA) where: Base-Base interactions energy: -264.537 where: short stacking energy: -129.272 Base-Backbone interact. energy: 0.983 local terms energy: -144.229982 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -392.654874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.654874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.654874 (E_RNA) where: Base-Base interactions energy: -225.792 where: short stacking energy: -112.743 Base-Backbone interact. energy: -2.875 local terms energy: -163.987558 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -781.416852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.416852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.416852 (E_RNA) where: Base-Base interactions energy: -548.792 where: short stacking energy: -241.461 Base-Backbone interact. energy: -0.175 local terms energy: -232.448984 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -31.571 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: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -735.144008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.144008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.144008 (E_RNA) where: Base-Base interactions energy: -506.080 where: short stacking energy: -213.023 Base-Backbone interact. energy: -1.511 local terms energy: -227.553886 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -738.126479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.126479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.126479 (E_RNA) where: Base-Base interactions energy: -531.975 where: short stacking energy: -212.467 Base-Backbone interact. energy: 0.976 local terms energy: -207.127880 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -57.956 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: 183 Temperature: 1.050000 Total energy: -672.625406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.625406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.625406 (E_RNA) where: Base-Base interactions energy: -475.230 where: short stacking energy: -201.427 Base-Backbone interact. energy: -0.352 local terms energy: -197.043822 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -638.880464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.880464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.880464 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -190.378 Base-Backbone interact. energy: 0.015 local terms energy: -195.121468 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -55.768 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: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -628.046263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.046263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.046263 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -185.923 Base-Backbone interact. energy: -0.790 local terms energy: -188.890894 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.394 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: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -589.878135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.878135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878135 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.723 local terms energy: -166.478782 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -43.978 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: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -490.184686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.184686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.184686 (E_RNA) where: Base-Base interactions energy: -343.710 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.769 local terms energy: -145.705558 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -406.802271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.802271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.802271 (E_RNA) where: Base-Base interactions energy: -244.561 where: short stacking energy: -125.283 Base-Backbone interact. energy: -2.267 local terms energy: -159.974301 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -31.012 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: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -404.751051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.751051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.751051 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -113.827 Base-Backbone interact. energy: -1.855 local terms energy: -147.460707 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -25.385 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -769.412522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.412522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.412522 (E_RNA) where: Base-Base interactions energy: -530.191 where: short stacking energy: -229.085 Base-Backbone interact. energy: -2.468 local terms energy: -236.753792 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -63.967 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -740.046853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.046853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.046853 (E_RNA) where: Base-Base interactions energy: -524.853 where: short stacking energy: -221.328 Base-Backbone interact. energy: 0.244 local terms energy: -215.437408 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -59.394 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -695.283402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.283402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.283402 (E_RNA) where: Base-Base interactions energy: -490.594 where: short stacking energy: -208.496 Base-Backbone interact. energy: -3.116 local terms energy: -201.574006 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -717.215485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.215485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.215485 (E_RNA) where: Base-Base interactions energy: -503.932 where: short stacking energy: -215.195 Base-Backbone interact. energy: -0.632 local terms energy: -212.651627 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -640.013752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.013752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.013752 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -182.964 Base-Backbone interact. energy: -1.810 local terms energy: -205.006171 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -623.899325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.899325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.899325 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -183.322 Base-Backbone interact. energy: -1.317 local terms energy: -192.126850 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -597.953607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.953607 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.792 local terms energy: -193.109891 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -29.215 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: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -480.027656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.027656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.027656 (E_RNA) where: Base-Base interactions energy: -328.809 where: short stacking energy: -132.426 Base-Backbone interact. energy: -1.508 local terms energy: -149.710995 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -24.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -436.347152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.347152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.347152 (E_RNA) where: Base-Base interactions energy: -279.124 where: short stacking energy: -138.435 Base-Backbone interact. energy: 0.001 local terms energy: -157.223897 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -23.164 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -423.561032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.561032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.561032 (E_RNA) where: Base-Base interactions energy: -272.805 where: short stacking energy: -129.340 Base-Backbone interact. energy: -1.645 local terms energy: -149.110582 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -777.113182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.113182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.113182 (E_RNA) where: Base-Base interactions energy: -550.737 where: short stacking energy: -253.000 Base-Backbone interact. energy: -0.037 local terms energy: -226.338717 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -743.098148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.098148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.098148 (E_RNA) where: Base-Base interactions energy: -521.254 where: short stacking energy: -211.815 Base-Backbone interact. energy: -0.070 local terms energy: -221.774218 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -61.562 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -696.899957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.899957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.899957 (E_RNA) where: Base-Base interactions energy: -487.874 where: short stacking energy: -212.486 Base-Backbone interact. energy: 0.508 local terms energy: -209.533742 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -704.576511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.576511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.576511 (E_RNA) where: Base-Base interactions energy: -504.202 where: short stacking energy: -205.052 Base-Backbone interact. energy: 1.775 local terms energy: -202.149823 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -612.422106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.422106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.422106 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -166.573 Base-Backbone interact. energy: 1.835 local terms energy: -193.625318 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -42.621 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -612.238228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.238228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.238228 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -175.624 Base-Backbone interact. energy: -1.976 local terms energy: -176.650412 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -39.186 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -38.236 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -594.464232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.464232 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.749 local terms energy: -181.352293 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -45.012 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: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -482.345784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.345784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.345784 (E_RNA) where: Base-Base interactions energy: -317.895 where: short stacking energy: -134.498 Base-Backbone interact. energy: -1.319 local terms energy: -163.131829 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -444.727336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.727336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.727336 (E_RNA) where: Base-Base interactions energy: -288.390 where: short stacking energy: -135.535 Base-Backbone interact. energy: -1.232 local terms energy: -155.105408 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -30.706 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: 185 Temperature: 1.350000 Total energy: -388.744289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.744289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.744289 (E_RNA) where: Base-Base interactions energy: -255.219 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.797 local terms energy: -132.729046 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -779.441436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.441436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.441436 (E_RNA) where: Base-Base interactions energy: -536.868 where: short stacking energy: -240.126 Base-Backbone interact. energy: -3.001 local terms energy: -239.572839 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -67.335 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -728.635978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.635978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.635978 (E_RNA) where: Base-Base interactions energy: -508.526 where: short stacking energy: -220.008 Base-Backbone interact. energy: -1.902 local terms energy: -218.207247 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -718.356961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.356961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.356961 (E_RNA) where: Base-Base interactions energy: -500.962 where: short stacking energy: -226.354 Base-Backbone interact. energy: -0.720 local terms energy: -216.675189 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -652.714343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.714343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.714343 (E_RNA) where: Base-Base interactions energy: -449.713 where: short stacking energy: -206.692 Base-Backbone interact. energy: -2.514 local terms energy: -200.487585 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -54.155 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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -603.623765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623765 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -177.217 Base-Backbone interact. energy: 1.233 local terms energy: -194.443958 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -560.197643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.197643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.197643 (E_RNA) where: Base-Base interactions energy: -363.596 where: short stacking energy: -155.915 Base-Backbone interact. energy: -1.387 local terms energy: -195.213963 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -30.657 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -598.235299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235299 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -179.195 Base-Backbone interact. energy: -0.556 local terms energy: -174.254425 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -27.921 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: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -486.703839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.703839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703839 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -151.431 Base-Backbone interact. energy: -1.685 local terms energy: -141.877093 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -419.565825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.565825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.565825 (E_RNA) where: Base-Base interactions energy: -261.661 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.826 local terms energy: -157.078473 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -16.066 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -395.583089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.583089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.583089 (E_RNA) where: Base-Base interactions energy: -239.115 where: short stacking energy: -105.725 Base-Backbone interact. energy: -0.139 local terms energy: -156.329215 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -781.895914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.895914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.895914 (E_RNA) where: Base-Base interactions energy: -550.347 where: short stacking energy: -236.564 Base-Backbone interact. energy: -0.647 local terms energy: -230.901788 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -64.366 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -733.490976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.490976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.490976 (E_RNA) where: Base-Base interactions energy: -505.266 where: short stacking energy: -221.545 Base-Backbone interact. energy: 0.056 local terms energy: -228.281625 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -56.780 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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -724.849012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.849012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.849012 (E_RNA) where: Base-Base interactions energy: -520.138 where: short stacking energy: -225.452 Base-Backbone interact. energy: -1.322 local terms energy: -203.388368 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -656.767822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.767822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.767822 (E_RNA) where: Base-Base interactions energy: -456.124 where: short stacking energy: -191.634 Base-Backbone interact. energy: -0.362 local terms energy: -200.282258 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -619.783725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.783725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.783725 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -204.951 Base-Backbone interact. energy: 0.872 local terms energy: -190.886168 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -573.026536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.026536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.026536 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -177.360 Base-Backbone interact. energy: -0.918 local terms energy: -169.424540 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -576.974002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.974002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.974002 (E_RNA) where: Base-Base interactions energy: -406.803 where: short stacking energy: -164.445 Base-Backbone interact. energy: -1.690 local terms energy: -168.481044 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -430.647942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.647942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.647942 (E_RNA) where: Base-Base interactions energy: -268.416 where: short stacking energy: -141.213 Base-Backbone interact. energy: -1.005 local terms energy: -161.226870 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -31.237 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: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -434.461071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.461071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.461071 (E_RNA) where: Base-Base interactions energy: -271.333 where: short stacking energy: -119.639 Base-Backbone interact. energy: -0.090 local terms energy: -163.038407 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -395.586290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.586290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.586290 (E_RNA) where: Base-Base interactions energy: -262.948 where: short stacking energy: -101.515 Base-Backbone interact. energy: 5.335 local terms energy: -137.974002 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -738.541898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.541898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.541898 (E_RNA) where: Base-Base interactions energy: -517.110 where: short stacking energy: -215.872 Base-Backbone interact. energy: -0.464 local terms energy: -220.967927 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -772.457163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.457163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.457163 (E_RNA) where: Base-Base interactions energy: -556.885 where: short stacking energy: -243.336 Base-Backbone interact. energy: -0.714 local terms energy: -214.858352 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -64.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -738.265403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.265403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.265403 (E_RNA) where: Base-Base interactions energy: -530.469 where: short stacking energy: -219.029 Base-Backbone interact. energy: -0.874 local terms energy: -206.922046 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -32.720 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -662.801020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.801020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.801020 (E_RNA) where: Base-Base interactions energy: -461.518 where: short stacking energy: -191.002 Base-Backbone interact. energy: -1.170 local terms energy: -200.113102 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -614.015383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.015383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.015383 (E_RNA) where: Base-Base interactions energy: -414.741 where: short stacking energy: -173.041 Base-Backbone interact. energy: -2.694 local terms energy: -196.579531 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -565.204290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.204290 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -169.349 Base-Backbone interact. energy: 0.820 local terms energy: -163.298869 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -565.956152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956152 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -170.164 Base-Backbone interact. energy: -1.125 local terms energy: -164.535208 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -39.348 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: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -433.493995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.493995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.493995 (E_RNA) where: Base-Base interactions energy: -279.488 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.401 local terms energy: -153.605888 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -413.106379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.106379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.106379 (E_RNA) where: Base-Base interactions energy: -259.958 where: short stacking energy: -106.283 Base-Backbone interact. energy: -1.450 local terms energy: -151.697709 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -406.282355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.282355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.282355 (E_RNA) where: Base-Base interactions energy: -276.172 where: short stacking energy: -117.024 Base-Backbone interact. energy: -1.852 local terms energy: -128.258272 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.622 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -750.818259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.818259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.818259 (E_RNA) where: Base-Base interactions energy: -525.589 where: short stacking energy: -229.173 Base-Backbone interact. energy: -0.315 local terms energy: -224.913596 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -56.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -735.939334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.939334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.939334 (E_RNA) where: Base-Base interactions energy: -516.536 where: short stacking energy: -227.665 Base-Backbone interact. energy: -0.465 local terms energy: -218.938416 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -738.711502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.711502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.711502 (E_RNA) where: Base-Base interactions energy: -520.543 where: short stacking energy: -233.931 Base-Backbone interact. energy: -1.460 local terms energy: -216.708200 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -654.073953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.073953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.073953 (E_RNA) where: Base-Base interactions energy: -455.465 where: short stacking energy: -185.350 Base-Backbone interact. energy: -1.253 local terms energy: -197.356489 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -614.699773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.699773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.699773 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.538 local terms energy: -185.407801 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.824 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -571.045618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.045618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.045618 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -162.088 Base-Backbone interact. energy: -1.228 local terms energy: -173.506290 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -36.105 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: 189 Temperature: 1.200000 Total energy: -543.589431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.589431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.589431 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -170.857 Base-Backbone interact. energy: -1.598 local terms energy: -161.082094 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -478.477510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477510 (E_RNA) where: Base-Base interactions energy: -303.311 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.798 local terms energy: -174.368549 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -396.941678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.941678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.941678 (E_RNA) where: Base-Base interactions energy: -243.735 where: short stacking energy: -118.010 Base-Backbone interact. energy: -1.040 local terms energy: -152.166241 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -26.749 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: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -435.127355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.127355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.127355 (E_RNA) where: Base-Base interactions energy: -289.327 where: short stacking energy: -128.685 Base-Backbone interact. energy: -0.374 local terms energy: -145.426918 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -752.128233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.128233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.128233 (E_RNA) where: Base-Base interactions energy: -537.970 where: short stacking energy: -219.439 Base-Backbone interact. energy: -1.269 local terms energy: -212.888908 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -730.318270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.318270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.318270 (E_RNA) where: Base-Base interactions energy: -511.780 where: short stacking energy: -219.229 Base-Backbone interact. energy: -0.526 local terms energy: -218.011999 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -727.262510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.262510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.262510 (E_RNA) where: Base-Base interactions energy: -516.264 where: short stacking energy: -224.062 Base-Backbone interact. energy: -1.323 local terms energy: -209.675336 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -653.084126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.084126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.084126 (E_RNA) where: Base-Base interactions energy: -457.502 where: short stacking energy: -187.522 Base-Backbone interact. energy: -2.121 local terms energy: -193.460728 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -614.258680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.258680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.258680 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -191.468 Base-Backbone interact. energy: 1.243 local terms energy: -180.361882 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -45.816 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: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -600.859956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859956 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -178.509 Base-Backbone interact. energy: -0.371 local terms energy: -175.911338 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -553.550153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.550153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550153 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -151.712 Base-Backbone interact. energy: -1.234 local terms energy: -171.111977 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -466.451923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.451923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.451923 (E_RNA) where: Base-Base interactions energy: -319.096 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.597 local terms energy: -146.758879 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -451.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.944201 (E_RNA) where: Base-Base interactions energy: -314.458 where: short stacking energy: -122.779 Base-Backbone interact. energy: -1.025 local terms energy: -136.461334 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -373.085052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.085052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.085052 (E_RNA) where: Base-Base interactions energy: -229.083 where: short stacking energy: -116.635 Base-Backbone interact. energy: 2.192 local terms energy: -146.193796 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -761.333713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.333713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.333713 (E_RNA) where: Base-Base interactions energy: -531.613 where: short stacking energy: -231.170 Base-Backbone interact. energy: 1.325 local terms energy: -231.045883 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -29.671 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -767.979424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.979424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.979424 (E_RNA) where: Base-Base interactions energy: -532.377 where: short stacking energy: -243.377 Base-Backbone interact. energy: -0.784 local terms energy: -234.818625 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -67.102 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -732.783995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.783995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.783995 (E_RNA) where: Base-Base interactions energy: -526.898 where: short stacking energy: -212.801 Base-Backbone interact. energy: -0.144 local terms energy: -205.741498 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -677.024567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.024567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.024567 (E_RNA) where: Base-Base interactions energy: -482.133 where: short stacking energy: -213.385 Base-Backbone interact. energy: -1.383 local terms energy: -193.509078 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -619.947278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.947278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.947278 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -171.475 Base-Backbone interact. energy: -1.045 local terms energy: -187.930002 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -569.266796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266796 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -164.721 Base-Backbone interact. energy: -2.365 local terms energy: -168.949412 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -580.402585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.402585 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -161.326 Base-Backbone interact. energy: 0.960 local terms energy: -179.566539 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.651 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: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -498.254982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.254982 (E_RNA) where: Base-Base interactions energy: -323.455 where: short stacking energy: -150.280 Base-Backbone interact. energy: -1.353 local terms energy: -173.446917 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -34.167 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -440.150375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.150375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.150375 (E_RNA) where: Base-Base interactions energy: -291.720 where: short stacking energy: -128.440 Base-Backbone interact. energy: -1.672 local terms energy: -146.758571 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -387.268227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.268227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.268227 (E_RNA) where: Base-Base interactions energy: -247.232 where: short stacking energy: -106.893 Base-Backbone interact. energy: 0.701 local terms energy: -140.736933 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -20.355 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: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -748.571053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.571053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.571053 (E_RNA) where: Base-Base interactions energy: -524.614 where: short stacking energy: -230.674 Base-Backbone interact. energy: -0.093 local terms energy: -223.864202 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -55.711 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -776.010539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.010539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.010539 (E_RNA) where: Base-Base interactions energy: -540.225 where: short stacking energy: -241.462 Base-Backbone interact. energy: -1.730 local terms energy: -234.055820 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -32.543 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -725.344090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.344090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.344090 (E_RNA) where: Base-Base interactions energy: -514.354 where: short stacking energy: -215.474 Base-Backbone interact. energy: -0.950 local terms energy: -210.040629 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -688.865043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.865043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.865043 (E_RNA) where: Base-Base interactions energy: -480.058 where: short stacking energy: -200.952 Base-Backbone interact. energy: -0.772 local terms energy: -208.035502 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -606.412313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.412313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412313 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -183.392 Base-Backbone interact. energy: -1.078 local terms energy: -171.919633 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -23.837 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -611.874199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.874199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.874199 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -193.591 Base-Backbone interact. energy: -1.316 local terms energy: -196.346268 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -577.354986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.354986 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -162.144 Base-Backbone interact. energy: -1.870 local terms energy: -182.798333 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -501.030095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.030095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030095 (E_RNA) where: Base-Base interactions energy: -317.445 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.976 local terms energy: -182.609697 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -45.655 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -396.952440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.952440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.952440 (E_RNA) where: Base-Base interactions energy: -243.559 where: short stacking energy: -120.462 Base-Backbone interact. energy: -0.524 local terms energy: -152.869343 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -407.811245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.811245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.811245 (E_RNA) where: Base-Base interactions energy: -250.328 where: short stacking energy: -119.597 Base-Backbone interact. energy: -1.957 local terms energy: -155.526165 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -744.683180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.683180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.683180 (E_RNA) where: Base-Base interactions energy: -535.043 where: short stacking energy: -220.934 Base-Backbone interact. energy: -1.277 local terms energy: -208.363028 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -749.821454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.821454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.821454 (E_RNA) where: Base-Base interactions energy: -534.548 where: short stacking energy: -219.131 Base-Backbone interact. energy: -0.312 local terms energy: -214.961501 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -742.532031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.532031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.532031 (E_RNA) where: Base-Base interactions energy: -514.152 where: short stacking energy: -227.996 Base-Backbone interact. energy: -0.647 local terms energy: -227.732932 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -65.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -662.480969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.480969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.480969 (E_RNA) where: Base-Base interactions energy: -462.699 where: short stacking energy: -201.098 Base-Backbone interact. energy: -2.261 local terms energy: -197.520901 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -596.812870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.812870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.812870 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -172.854 Base-Backbone interact. energy: -2.905 local terms energy: -175.059386 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -39.810 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -599.489665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.489665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.489665 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -192.764 Base-Backbone interact. energy: -2.173 local terms energy: -167.532114 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -588.554281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.554281 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -172.525 Base-Backbone interact. energy: -1.194 local terms energy: -170.447095 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -37.913 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -45.316 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: 193 Temperature: 1.250000 Total energy: -417.222248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.222248 (E_RNA) where: Base-Base interactions energy: -255.451 where: short stacking energy: -115.173 Base-Backbone interact. energy: -1.134 local terms energy: -160.637675 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -456.358155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.358155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.358155 (E_RNA) where: Base-Base interactions energy: -301.792 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.832 local terms energy: -153.734235 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -32.071 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: 193 Temperature: 1.350000 Total energy: -437.379735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.379735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.379735 (E_RNA) where: Base-Base interactions energy: -283.659 where: short stacking energy: -132.097 Base-Backbone interact. energy: 0.323 local terms energy: -154.043445 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -753.603147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.603147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.603147 (E_RNA) where: Base-Base interactions energy: -531.554 where: short stacking energy: -224.066 Base-Backbone interact. energy: 0.246 local terms energy: -222.295303 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -59.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -758.244564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.244564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.244564 (E_RNA) where: Base-Base interactions energy: -536.622 where: short stacking energy: -222.327 Base-Backbone interact. energy: 0.158 local terms energy: -221.781385 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -55.123 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -748.493048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.493048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.493048 (E_RNA) where: Base-Base interactions energy: -525.391 where: short stacking energy: -229.236 Base-Backbone interact. energy: 0.355 local terms energy: -223.456804 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -35.054 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -678.488330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.488330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.488330 (E_RNA) where: Base-Base interactions energy: -476.980 where: short stacking energy: -197.498 Base-Backbone interact. energy: -0.217 local terms energy: -201.290920 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -46.194 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -619.398119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.398119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.398119 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -187.182 Base-Backbone interact. energy: 0.241 local terms energy: -198.955138 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -579.101871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101871 (E_RNA) where: Base-Base interactions energy: -398.452 where: short stacking energy: -164.565 Base-Backbone interact. energy: 0.166 local terms energy: -180.815848 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -38.971 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -598.895498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.895498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.895498 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.683 local terms energy: -179.887397 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -481.400535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.400535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.400535 (E_RNA) where: Base-Base interactions energy: -331.074 where: short stacking energy: -153.929 Base-Backbone interact. energy: -1.320 local terms energy: -149.006662 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -420.704278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.704278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.704278 (E_RNA) where: Base-Base interactions energy: -273.090 where: short stacking energy: -124.074 Base-Backbone interact. energy: -0.710 local terms energy: -146.904525 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -462.698415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698415 (E_RNA) where: Base-Base interactions energy: -301.879 where: short stacking energy: -125.757 Base-Backbone interact. energy: -1.452 local terms energy: -159.367336 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -749.918229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.918229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.918229 (E_RNA) where: Base-Base interactions energy: -537.641 where: short stacking energy: -237.708 Base-Backbone interact. energy: 3.782 local terms energy: -216.059108 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -59.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -754.697593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.697593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.697593 (E_RNA) where: Base-Base interactions energy: -526.640 where: short stacking energy: -221.516 Base-Backbone interact. energy: -0.089 local terms energy: -227.968331 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -57.742 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: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -743.573528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.573528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.573528 (E_RNA) where: Base-Base interactions energy: -509.609 where: short stacking energy: -226.357 Base-Backbone interact. energy: -1.376 local terms energy: -232.588311 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -65.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -624.093283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.093283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.093283 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -183.710 Base-Backbone interact. energy: -3.424 local terms energy: -201.468578 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -647.791068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.791068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.791068 (E_RNA) where: Base-Base interactions energy: -460.956 where: short stacking energy: -190.967 Base-Backbone interact. energy: -0.194 local terms energy: -186.640647 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -599.226817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226817 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -165.257 Base-Backbone interact. energy: -1.981 local terms energy: -189.218380 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -576.915786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915786 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -173.279 Base-Backbone interact. energy: -0.719 local terms energy: -169.668122 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -426.008286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.008286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.008286 (E_RNA) where: Base-Base interactions energy: -265.002 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.358 local terms energy: -160.648616 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -437.136320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.136320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.136320 (E_RNA) where: Base-Base interactions energy: -292.870 where: short stacking energy: -123.649 Base-Backbone interact. energy: -0.865 local terms energy: -143.400941 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -406.184697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.184697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.184697 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -120.257 Base-Backbone interact. energy: 0.507 local terms energy: -146.074598 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -744.914635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.914635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.914635 (E_RNA) where: Base-Base interactions energy: -524.630 where: short stacking energy: -219.324 Base-Backbone interact. energy: 0.030 local terms energy: -220.314234 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -725.101968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.101968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.101968 (E_RNA) where: Base-Base interactions energy: -510.418 where: short stacking energy: -221.277 Base-Backbone interact. energy: 6.622 local terms energy: -221.305433 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -752.673927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.673927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.673927 (E_RNA) where: Base-Base interactions energy: -534.245 where: short stacking energy: -228.653 Base-Backbone interact. energy: -0.308 local terms energy: -218.120238 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -63.807 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: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -631.577538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.577538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.577538 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -194.700 Base-Backbone interact. energy: -0.808 local terms energy: -194.087855 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -43.650 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: 196 Temperature: 1.100000 Total energy: -672.848870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.848870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.848870 (E_RNA) where: Base-Base interactions energy: -474.222 where: short stacking energy: -195.039 Base-Backbone interact. energy: -1.944 local terms energy: -196.682609 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -43.530 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: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -594.673782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.673782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673782 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -178.646 Base-Backbone interact. energy: -0.327 local terms energy: -191.755300 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -529.991946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.991946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.991946 (E_RNA) where: Base-Base interactions energy: -364.594 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.733 local terms energy: -164.664955 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -23.761 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -424.345179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.345179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.345179 (E_RNA) where: Base-Base interactions energy: -262.145 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.469 local terms energy: -161.731684 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -431.133974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.133974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.133974 (E_RNA) where: Base-Base interactions energy: -273.130 where: short stacking energy: -134.027 Base-Backbone interact. energy: -0.217 local terms energy: -157.786658 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -394.984700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.984700 (E_RNA) where: Base-Base interactions energy: -241.791 where: short stacking energy: -112.032 Base-Backbone interact. energy: -2.175 local terms energy: -151.018254 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -752.921361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.921361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.921361 (E_RNA) where: Base-Base interactions energy: -525.310 where: short stacking energy: -209.884 Base-Backbone interact. energy: -1.314 local terms energy: -226.297431 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -55.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -765.679320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.679320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.679320 (E_RNA) where: Base-Base interactions energy: -541.429 where: short stacking energy: -239.528 Base-Backbone interact. energy: -1.209 local terms energy: -223.041656 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -730.695193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.695193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.695193 (E_RNA) where: Base-Base interactions energy: -515.525 where: short stacking energy: -212.893 Base-Backbone interact. energy: 0.910 local terms energy: -216.080401 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -58.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -670.321276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.321276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.321276 (E_RNA) where: Base-Base interactions energy: -482.539 where: short stacking energy: -194.185 Base-Backbone interact. energy: -1.832 local terms energy: -185.950407 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -47.182 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -666.162947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.162947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.162947 (E_RNA) where: Base-Base interactions energy: -481.334 where: short stacking energy: -197.976 Base-Backbone interact. energy: -1.602 local terms energy: -183.226685 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -47.139 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -605.451039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.451039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451039 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -179.621 Base-Backbone interact. energy: 0.566 local terms energy: -176.518087 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -544.402034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.402034 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.292 local terms energy: -179.394690 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -31.502 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -463.902537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.902537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.902537 (E_RNA) where: Base-Base interactions energy: -285.160 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.303 local terms energy: -178.439406 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -25.535 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -447.218747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.218747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.218747 (E_RNA) where: Base-Base interactions energy: -269.115 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.229 local terms energy: -177.873979 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -32.873 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: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -373.513914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.513914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.513914 (E_RNA) where: Base-Base interactions energy: -230.638 where: short stacking energy: -108.489 Base-Backbone interact. energy: -0.399 local terms energy: -142.476733 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -17.764 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: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -792.376715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.376715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.376715 (E_RNA) where: Base-Base interactions energy: -551.636 where: short stacking energy: -237.623 Base-Backbone interact. energy: -2.214 local terms energy: -238.526876 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -746.943647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.943647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.943647 (E_RNA) where: Base-Base interactions energy: -529.696 where: short stacking energy: -214.481 Base-Backbone interact. energy: -0.600 local terms energy: -216.648034 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -715.004304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.004304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.004304 (E_RNA) where: Base-Base interactions energy: -502.377 where: short stacking energy: -214.726 Base-Backbone interact. energy: 0.530 local terms energy: -213.156806 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -667.152134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.152134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.152134 (E_RNA) where: Base-Base interactions energy: -467.296 where: short stacking energy: -206.981 Base-Backbone interact. energy: 0.811 local terms energy: -200.667493 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.648 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -626.235061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.235061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.235061 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -188.160 Base-Backbone interact. energy: -0.354 local terms energy: -193.862627 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -38.357 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -656.209698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.209698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.209698 (E_RNA) where: Base-Base interactions energy: -460.926 where: short stacking energy: -185.233 Base-Backbone interact. energy: -1.776 local terms energy: -193.507429 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -42.527 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: 198 Temperature: 1.200000 Total energy: -553.833049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.833049 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -173.440 Base-Backbone interact. energy: 0.329 local terms energy: -171.358266 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -470.053465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.053465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.053465 (E_RNA) where: Base-Base interactions energy: -296.517 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.093 local terms energy: -173.443748 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -412.274418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.274418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.274418 (E_RNA) where: Base-Base interactions energy: -266.653 where: short stacking energy: -122.166 Base-Backbone interact. energy: -1.709 local terms energy: -143.912807 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -371.574855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.574855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574855 (E_RNA) where: Base-Base interactions energy: -224.837 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.802 local terms energy: -145.935209 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -19.651 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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -775.729276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.729276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.729276 (E_RNA) where: Base-Base interactions energy: -541.233 where: short stacking energy: -239.000 Base-Backbone interact. energy: 0.640 local terms energy: -235.135981 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -62.814 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: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -731.670342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.670342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.670342 (E_RNA) where: Base-Base interactions energy: -525.738 where: short stacking energy: -210.483 Base-Backbone interact. energy: -0.707 local terms energy: -205.224730 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -708.054003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.054003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.054003 (E_RNA) where: Base-Base interactions energy: -493.400 where: short stacking energy: -210.741 Base-Backbone interact. energy: -0.281 local terms energy: -214.373028 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -60.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -635.697562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.697562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.697562 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -185.911 Base-Backbone interact. energy: 0.992 local terms energy: -187.785161 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -662.426703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.426703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.426703 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -190.364 Base-Backbone interact. energy: -0.406 local terms energy: -202.411947 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -637.881567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.881567 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -172.250 Base-Backbone interact. energy: -1.128 local terms energy: -195.767884 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -555.767430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767430 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -176.297 Base-Backbone interact. energy: -1.231 local terms energy: -161.138160 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -450.983851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.983851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.983851 (E_RNA) where: Base-Base interactions energy: -298.538 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.041 local terms energy: -152.404432 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -32.145 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -412.071722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.071722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.071722 (E_RNA) where: Base-Base interactions energy: -278.285 where: short stacking energy: -140.075 Base-Backbone interact. energy: 2.749 local terms energy: -136.535349 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -31.358 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: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -385.365278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.365278 (E_RNA) where: Base-Base interactions energy: -252.218 where: short stacking energy: -128.292 Base-Backbone interact. energy: 1.196 local terms energy: -134.343479 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -12.466 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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -784.351583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.351583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.351583 (E_RNA) where: Base-Base interactions energy: -552.135 where: short stacking energy: -242.126 Base-Backbone interact. energy: -3.469 local terms energy: -228.747337 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -64.976 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -753.164357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.164357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.164357 (E_RNA) where: Base-Base interactions energy: -532.741 where: short stacking energy: -216.438 Base-Backbone interact. energy: -0.119 local terms energy: -220.304584 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -708.776943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.776943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.776943 (E_RNA) where: Base-Base interactions energy: -493.780 where: short stacking energy: -205.521 Base-Backbone interact. energy: -0.335 local terms energy: -214.661676 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -57.429 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -630.012468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.012468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.012468 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -197.473 Base-Backbone interact. energy: -1.680 local terms energy: -180.949357 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -46.281 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -643.302968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.302968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.302968 (E_RNA) where: Base-Base interactions energy: -462.266 where: short stacking energy: -189.945 Base-Backbone interact. energy: 0.071 local terms energy: -181.107591 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -635.737292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.737292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.737292 (E_RNA) where: Base-Base interactions energy: -450.470 where: short stacking energy: -184.103 Base-Backbone interact. energy: 3.011 local terms energy: -188.278759 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -44.136 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -520.000626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.000626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.000626 (E_RNA) where: Base-Base interactions energy: -353.385 where: short stacking energy: -146.579 Base-Backbone interact. energy: -1.641 local terms energy: -164.974773 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -29.477 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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -468.082529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.082529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.082529 (E_RNA) where: Base-Base interactions energy: -300.401 where: short stacking energy: -148.000 Base-Backbone interact. energy: -0.340 local terms energy: -167.341443 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -29.776 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: 200 Temperature: 1.300000 Total energy: -422.453919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.453919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.453919 (E_RNA) where: Base-Base interactions energy: -279.447 where: short stacking energy: -123.861 Base-Backbone interact. energy: -2.123 local terms energy: -140.884388 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -394.327210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.327210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.327210 (E_RNA) where: Base-Base interactions energy: -254.593 where: short stacking energy: -124.091 Base-Backbone interact. energy: -0.593 local terms energy: -139.141769 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -780.609068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.609068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.609068 (E_RNA) where: Base-Base interactions energy: -547.163 where: short stacking energy: -229.666 Base-Backbone interact. energy: -2.195 local terms energy: -231.250451 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -64.278 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: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -739.318402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.318402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.318402 (E_RNA) where: Base-Base interactions energy: -525.826 where: short stacking energy: -213.757 Base-Backbone interact. energy: -0.067 local terms energy: -213.426143 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -697.627787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.627787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.627787 (E_RNA) where: Base-Base interactions energy: -492.677 where: short stacking energy: -204.045 Base-Backbone interact. energy: -0.105 local terms energy: -204.845839 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -678.627076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.627076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.627076 (E_RNA) where: Base-Base interactions energy: -479.023 where: short stacking energy: -198.233 Base-Backbone interact. energy: -0.800 local terms energy: -198.803916 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -618.284145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.284145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.284145 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -179.636 Base-Backbone interact. energy: 2.588 local terms energy: -192.856713 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -51.546 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -641.608419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.608419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.608419 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -182.814 Base-Backbone interact. energy: -2.597 local terms energy: -198.571714 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -506.709350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.709350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709350 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -143.011 Base-Backbone interact. energy: -1.491 local terms energy: -159.477555 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -24.814 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -476.747695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.747695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.747695 (E_RNA) where: Base-Base interactions energy: -309.627 where: short stacking energy: -142.274 Base-Backbone interact. energy: 0.004 local terms energy: -167.124343 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -411.580139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.580139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.580139 (E_RNA) where: Base-Base interactions energy: -262.685 where: short stacking energy: -107.912 Base-Backbone interact. energy: -0.627 local terms energy: -148.267853 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -408.995413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.995413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.995413 (E_RNA) where: Base-Base interactions energy: -268.333 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.019 local terms energy: -140.643465 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -22.495 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: 202 Temperature: 0.900000 Total energy: -768.037855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.037855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.037855 (E_RNA) where: Base-Base interactions energy: -542.300 where: short stacking energy: -245.626 Base-Backbone interact. energy: -1.446 local terms energy: -224.291841 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -66.936 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: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -742.055314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.055314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.055314 (E_RNA) where: Base-Base interactions energy: -518.313 where: short stacking energy: -218.659 Base-Backbone interact. energy: 0.516 local terms energy: -224.257531 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -707.537924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.537924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.537924 (E_RNA) where: Base-Base interactions energy: -489.919 where: short stacking energy: -206.707 Base-Backbone interact. energy: 0.165 local terms energy: -217.784177 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -688.049227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.049227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.049227 (E_RNA) where: Base-Base interactions energy: -486.163 where: short stacking energy: -188.476 Base-Backbone interact. energy: -0.016 local terms energy: -201.870272 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -654.134707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.134707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.134707 (E_RNA) where: Base-Base interactions energy: -454.812 where: short stacking energy: -177.747 Base-Backbone interact. energy: -2.646 local terms energy: -196.676721 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -593.582091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.582091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582091 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -179.428 Base-Backbone interact. energy: -1.218 local terms energy: -172.717816 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -40.623 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -556.297128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297128 (E_RNA) where: Base-Base interactions energy: -393.835 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.144 local terms energy: -162.318406 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -447.664911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.664911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.664911 (E_RNA) where: Base-Base interactions energy: -285.644 where: short stacking energy: -129.723 Base-Backbone interact. energy: 0.346 local terms energy: -162.366620 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -398.533163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.533163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.533163 (E_RNA) where: Base-Base interactions energy: -256.027 where: short stacking energy: -109.004 Base-Backbone interact. energy: -1.012 local terms energy: -141.494514 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -422.867011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.867011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.867011 (E_RNA) where: Base-Base interactions energy: -271.998 where: short stacking energy: -124.075 Base-Backbone interact. energy: -0.880 local terms energy: -149.989043 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -18.237 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -771.382094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.382094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.382094 (E_RNA) where: Base-Base interactions energy: -540.488 where: short stacking energy: -244.961 Base-Backbone interact. energy: -1.268 local terms energy: -229.625649 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -66.374 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -739.628664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.628664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.628664 (E_RNA) where: Base-Base interactions energy: -526.730 where: short stacking energy: -223.881 Base-Backbone interact. energy: -0.625 local terms energy: -212.273256 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -28.698 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: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -683.527495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.527495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.527495 (E_RNA) where: Base-Base interactions energy: -474.903 where: short stacking energy: -196.706 Base-Backbone interact. energy: 0.450 local terms energy: -209.074976 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -54.163 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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -685.817194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.817194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.817194 (E_RNA) where: Base-Base interactions energy: -487.137 where: short stacking energy: -201.755 Base-Backbone interact. energy: -1.495 local terms energy: -197.184796 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -55.618 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -655.684877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.684877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.684877 (E_RNA) where: Base-Base interactions energy: -455.721 where: short stacking energy: -197.421 Base-Backbone interact. energy: -0.534 local terms energy: -199.430134 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -46.147 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: 203 Temperature: 1.150000 Total energy: -586.186755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.186755 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -167.221 Base-Backbone interact. energy: 1.765 local terms energy: -186.257430 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -562.595048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.595048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.595048 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.406 local terms energy: -152.515302 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -469.943787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.943787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.943787 (E_RNA) where: Base-Base interactions energy: -292.319 where: short stacking energy: -148.388 Base-Backbone interact. energy: 0.326 local terms energy: -177.950862 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -43.486 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -402.955476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.955476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.955476 (E_RNA) where: Base-Base interactions energy: -275.848 where: short stacking energy: -131.992 Base-Backbone interact. energy: 3.275 local terms energy: -130.381755 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -383.100247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.100247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.100247 (E_RNA) where: Base-Base interactions energy: -235.545 where: short stacking energy: -107.872 Base-Backbone interact. energy: 1.174 local terms energy: -148.729456 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -762.651555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.651555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.651555 (E_RNA) where: Base-Base interactions energy: -550.515 where: short stacking energy: -226.185 Base-Backbone interact. energy: -0.364 local terms energy: -211.772929 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -32.566 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -734.728689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.728689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.728689 (E_RNA) where: Base-Base interactions energy: -517.127 where: short stacking energy: -224.682 Base-Backbone interact. energy: -1.092 local terms energy: -216.509343 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.361 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: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -722.474690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.474690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.474690 (E_RNA) where: Base-Base interactions energy: -516.425 where: short stacking energy: -211.017 Base-Backbone interact. energy: -2.865 local terms energy: -203.185227 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -54.829 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -672.560471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.560471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.560471 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -194.900 Base-Backbone interact. energy: -1.927 local terms energy: -206.713348 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -51.103 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -662.983536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.983536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.983536 (E_RNA) where: Base-Base interactions energy: -456.557 where: short stacking energy: -191.010 Base-Backbone interact. energy: 1.722 local terms energy: -208.148958 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -33.532 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: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -601.376905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.376905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376905 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -176.922 Base-Backbone interact. energy: 0.516 local terms energy: -198.193080 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -567.795525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795525 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.264 local terms energy: -167.235684 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -474.890668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.890668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.890668 (E_RNA) where: Base-Base interactions energy: -315.518 where: short stacking energy: -156.868 Base-Backbone interact. energy: -1.239 local terms energy: -158.133378 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -42.015 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -398.737153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.737153 (E_RNA) where: Base-Base interactions energy: -256.397 where: short stacking energy: -113.012 Base-Backbone interact. energy: -0.983 local terms energy: -141.357101 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -400.048311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.048311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048311 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.427 local terms energy: -151.970613 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -765.253685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.253685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.253685 (E_RNA) where: Base-Base interactions energy: -546.736 where: short stacking energy: -226.292 Base-Backbone interact. energy: -2.192 local terms energy: -216.324866 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -753.661950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.661950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.661950 (E_RNA) where: Base-Base interactions energy: -531.245 where: short stacking energy: -224.282 Base-Backbone interact. energy: -1.491 local terms energy: -220.926215 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -60.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -707.310938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.310938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.310938 (E_RNA) where: Base-Base interactions energy: -510.292 where: short stacking energy: -201.653 Base-Backbone interact. energy: -3.240 local terms energy: -193.778379 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -25.577 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: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -675.542602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.542602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.542602 (E_RNA) where: Base-Base interactions energy: -487.911 where: short stacking energy: -216.556 Base-Backbone interact. energy: -1.715 local terms energy: -185.916070 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -48.981 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -678.965947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.965947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.965947 (E_RNA) where: Base-Base interactions energy: -471.309 where: short stacking energy: -207.908 Base-Backbone interact. energy: -0.286 local terms energy: -207.371073 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -45.645 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -588.337770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337770 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -173.090 Base-Backbone interact. energy: -1.392 local terms energy: -174.555564 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -587.600850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.600850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600850 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -174.596 Base-Backbone interact. energy: 0.336 local terms energy: -172.364010 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -486.805711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.805711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.805711 (E_RNA) where: Base-Base interactions energy: -314.334 where: short stacking energy: -146.687 Base-Backbone interact. energy: -1.925 local terms energy: -170.546570 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -35.980 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: 205 Temperature: 1.300000 Total energy: -432.134965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.134965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.134965 (E_RNA) where: Base-Base interactions energy: -302.714 where: short stacking energy: -130.956 Base-Backbone interact. energy: -0.708 local terms energy: -128.713534 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -17.791 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: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -392.660848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.660848 (E_RNA) where: Base-Base interactions energy: -246.438 where: short stacking energy: -129.948 Base-Backbone interact. energy: -1.489 local terms energy: -144.733870 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -15.005 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -762.898140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.898140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.898140 (E_RNA) where: Base-Base interactions energy: -542.934 where: short stacking energy: -230.494 Base-Backbone interact. energy: -0.266 local terms energy: -219.698612 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -768.521623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.521623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.521623 (E_RNA) where: Base-Base interactions energy: -535.091 where: short stacking energy: -238.854 Base-Backbone interact. energy: -2.917 local terms energy: -230.514494 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -716.394455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.394455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.394455 (E_RNA) where: Base-Base interactions energy: -516.890 where: short stacking energy: -208.427 Base-Backbone interact. energy: -2.556 local terms energy: -196.948177 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -665.411092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.411092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.411092 (E_RNA) where: Base-Base interactions energy: -462.279 where: short stacking energy: -202.189 Base-Backbone interact. energy: -1.565 local terms energy: -201.567429 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -47.380 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -678.277276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.277276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.277276 (E_RNA) where: Base-Base interactions energy: -480.161 where: short stacking energy: -193.919 Base-Backbone interact. energy: -0.106 local terms energy: -198.010745 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -52.053 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: 206 Temperature: 1.150000 Total energy: -579.453159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453159 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -167.597 Base-Backbone interact. energy: -1.960 local terms energy: -185.078834 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -47.380 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: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -580.375764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375764 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -166.893 Base-Backbone interact. energy: 0.400 local terms energy: -168.081358 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -494.221052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.221052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.221052 (E_RNA) where: Base-Base interactions energy: -311.973 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.105 local terms energy: -182.143181 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -41.293 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: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -410.749904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.749904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.749904 (E_RNA) where: Base-Base interactions energy: -271.683 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.905 local terms energy: -138.161065 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -450.988401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.988401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.988401 (E_RNA) where: Base-Base interactions energy: -301.569 where: short stacking energy: -119.196 Base-Backbone interact. energy: 2.030 local terms energy: -151.449504 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -763.409293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.409293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.409293 (E_RNA) where: Base-Base interactions energy: -546.355 where: short stacking energy: -226.964 Base-Backbone interact. energy: -0.851 local terms energy: -216.203019 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -772.681158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.681158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.681158 (E_RNA) where: Base-Base interactions energy: -540.392 where: short stacking energy: -239.216 Base-Backbone interact. energy: -0.587 local terms energy: -231.701934 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -689.527251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.527251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.527251 (E_RNA) where: Base-Base interactions energy: -497.009 where: short stacking energy: -206.684 Base-Backbone interact. energy: 0.180 local terms energy: -192.699020 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -44.000 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -702.340028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.340028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.340028 (E_RNA) where: Base-Base interactions energy: -499.207 where: short stacking energy: -220.451 Base-Backbone interact. energy: -0.170 local terms energy: -202.963063 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -57.113 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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -647.691637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.691637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.691637 (E_RNA) where: Base-Base interactions energy: -456.500 where: short stacking energy: -191.956 Base-Backbone interact. energy: 0.109 local terms energy: -191.300965 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -601.158420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.158420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.158420 (E_RNA) where: Base-Base interactions energy: -412.554 where: short stacking energy: -180.790 Base-Backbone interact. energy: -0.755 local terms energy: -187.849656 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -37.708 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -551.887680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.887680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.887680 (E_RNA) where: Base-Base interactions energy: -379.986 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.081 local terms energy: -171.820000 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -439.094047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.094047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094047 (E_RNA) where: Base-Base interactions energy: -280.497 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.588 local terms energy: -158.009903 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -31.001 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: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -401.954207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.954207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.954207 (E_RNA) where: Base-Base interactions energy: -244.853 where: short stacking energy: -110.802 Base-Backbone interact. energy: -2.526 local terms energy: -154.574397 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -22.422 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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -407.656692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.656692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.656692 (E_RNA) where: Base-Base interactions energy: -272.366 where: short stacking energy: -110.081 Base-Backbone interact. energy: 2.572 local terms energy: -137.861872 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -771.869553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.869553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.869553 (E_RNA) where: Base-Base interactions energy: -536.254 where: short stacking energy: -231.981 Base-Backbone interact. energy: -1.336 local terms energy: -234.279831 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -761.809567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.809567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.809567 (E_RNA) where: Base-Base interactions energy: -536.106 where: short stacking energy: -225.648 Base-Backbone interact. energy: -2.167 local terms energy: -223.536504 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -704.124449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.124449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.124449 (E_RNA) where: Base-Base interactions energy: -497.895 where: short stacking energy: -198.549 Base-Backbone interact. energy: -1.152 local terms energy: -205.077800 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -30.093 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -675.038192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.038192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.038192 (E_RNA) where: Base-Base interactions energy: -477.757 where: short stacking energy: -201.080 Base-Backbone interact. energy: -0.061 local terms energy: -197.220375 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -32.408 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -623.808564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.808564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.808564 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.221 local terms energy: -192.661331 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -41.248 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -634.723378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.723378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.723378 (E_RNA) where: Base-Base interactions energy: -452.444 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.365 local terms energy: -181.914841 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -36.536 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -543.454104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.454104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454104 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -170.711 Base-Backbone interact. energy: 0.583 local terms energy: -158.753279 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -435.870508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.870508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.870508 (E_RNA) where: Base-Base interactions energy: -275.587 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.261 local terms energy: -160.022475 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -18.110 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -404.053625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.053625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.053625 (E_RNA) where: Base-Base interactions energy: -253.423 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.446 local terms energy: -150.185001 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -434.569594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.569594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.569594 (E_RNA) where: Base-Base interactions energy: -301.015 where: short stacking energy: -119.425 Base-Backbone interact. energy: 0.691 local terms energy: -134.245133 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -774.981853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.981853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.981853 (E_RNA) where: Base-Base interactions energy: -549.499 where: short stacking energy: -246.689 Base-Backbone interact. energy: -1.871 local terms energy: -223.611944 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -740.915113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.915113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.915113 (E_RNA) where: Base-Base interactions energy: -534.947 where: short stacking energy: -212.748 Base-Backbone interact. energy: -0.606 local terms energy: -205.362465 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -704.153708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.153708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.153708 (E_RNA) where: Base-Base interactions energy: -496.450 where: short stacking energy: -209.837 Base-Backbone interact. energy: -0.007 local terms energy: -207.696075 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -676.778562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.778562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.778562 (E_RNA) where: Base-Base interactions energy: -474.830 where: short stacking energy: -203.973 Base-Backbone interact. energy: -2.064 local terms energy: -199.885241 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -615.317973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.317973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.317973 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -201.570 Base-Backbone interact. energy: -0.522 local terms energy: -172.562612 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -619.008489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.008489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.008489 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -178.898 Base-Backbone interact. energy: -1.317 local terms energy: -174.386511 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -41.263 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -549.810889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810889 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -160.211 Base-Backbone interact. energy: -1.812 local terms energy: -161.773425 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -435.683898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.683898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.683898 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -135.884 Base-Backbone interact. energy: 0.548 local terms energy: -172.547379 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -394.338718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.338718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338718 (E_RNA) where: Base-Base interactions energy: -278.179 where: short stacking energy: -124.919 Base-Backbone interact. energy: -1.002 local terms energy: -115.157173 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -15.099 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: 209 Temperature: 1.350000 Total energy: -362.081402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.081402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.081402 (E_RNA) where: Base-Base interactions energy: -233.700 where: short stacking energy: -94.736 Base-Backbone interact. energy: -1.358 local terms energy: -127.024152 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -777.451941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.451941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.451941 (E_RNA) where: Base-Base interactions energy: -543.132 where: short stacking energy: -243.241 Base-Backbone interact. energy: -0.517 local terms energy: -233.803203 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -739.984787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.984787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.984787 (E_RNA) where: Base-Base interactions energy: -540.137 where: short stacking energy: -217.042 Base-Backbone interact. energy: 0.855 local terms energy: -200.703496 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -719.405225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.405225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.405225 (E_RNA) where: Base-Base interactions energy: -504.832 where: short stacking energy: -218.870 Base-Backbone interact. energy: -0.349 local terms energy: -214.223296 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -56.750 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: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -663.012116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.012116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.012116 (E_RNA) where: Base-Base interactions energy: -471.297 where: short stacking energy: -194.880 Base-Backbone interact. energy: -0.000 local terms energy: -191.714507 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -49.102 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: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -616.546338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.546338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.546338 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -173.015 Base-Backbone interact. energy: 1.365 local terms energy: -193.911018 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -587.084112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084112 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.922 local terms energy: -161.391912 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -523.278809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278809 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -160.046 Base-Backbone interact. energy: -2.083 local terms energy: -149.200975 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -421.303038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.303038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.303038 (E_RNA) where: Base-Base interactions energy: -274.228 where: short stacking energy: -124.513 Base-Backbone interact. energy: 2.148 local terms energy: -149.223458 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -427.318035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.318035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.318035 (E_RNA) where: Base-Base interactions energy: -282.747 where: short stacking energy: -121.438 Base-Backbone interact. energy: -0.799 local terms energy: -143.771952 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -411.122347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.122347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.122347 (E_RNA) where: Base-Base interactions energy: -267.260 where: short stacking energy: -126.751 Base-Backbone interact. energy: -0.749 local terms energy: -143.113111 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -780.601481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.601481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.601481 (E_RNA) where: Base-Base interactions energy: -545.638 where: short stacking energy: -240.996 Base-Backbone interact. energy: -2.188 local terms energy: -232.776192 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -34.647 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -726.341477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.341477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.341477 (E_RNA) where: Base-Base interactions energy: -520.571 where: short stacking energy: -214.665 Base-Backbone interact. energy: 0.012 local terms energy: -205.782649 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -58.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -713.001233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.001233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.001233 (E_RNA) where: Base-Base interactions energy: -496.751 where: short stacking energy: -211.596 Base-Backbone interact. energy: -2.782 local terms energy: -213.467762 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -64.424 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: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -663.547471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.547471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.547471 (E_RNA) where: Base-Base interactions energy: -477.487 where: short stacking energy: -191.738 Base-Backbone interact. energy: -2.280 local terms energy: -183.781133 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -39.938 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -623.187755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.187755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.187755 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -171.871 Base-Backbone interact. energy: -2.160 local terms energy: -203.478406 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -538.400293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400293 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -159.927 Base-Backbone interact. energy: -1.734 local terms energy: -163.840762 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -581.502390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.502390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502390 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -167.632 Base-Backbone interact. energy: 4.249 local terms energy: -181.277902 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.027 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -469.586478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.586478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.586478 (E_RNA) where: Base-Base interactions energy: -324.806 where: short stacking energy: -130.129 Base-Backbone interact. energy: 0.595 local terms energy: -145.375729 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -21.834 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: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -414.563785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.563785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.563785 (E_RNA) where: Base-Base interactions energy: -264.830 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.591 local terms energy: -149.143225 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -404.384653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.384653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.384653 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -110.362 Base-Backbone interact. energy: -1.091 local terms energy: -154.057301 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -784.561419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.561419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.561419 (E_RNA) where: Base-Base interactions energy: -544.099 where: short stacking energy: -250.001 Base-Backbone interact. energy: -0.577 local terms energy: -239.885739 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -743.359316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.359316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.359316 (E_RNA) where: Base-Base interactions energy: -528.572 where: short stacking energy: -221.443 Base-Backbone interact. energy: -0.472 local terms energy: -214.315005 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -710.332330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.332330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.332330 (E_RNA) where: Base-Base interactions energy: -494.615 where: short stacking energy: -198.391 Base-Backbone interact. energy: 0.488 local terms energy: -216.205101 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -57.856 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -654.316278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.316278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.316278 (E_RNA) where: Base-Base interactions energy: -467.355 where: short stacking energy: -190.977 Base-Backbone interact. energy: -1.968 local terms energy: -184.992927 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -42.086 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: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -617.151736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.151736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.151736 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -180.095 Base-Backbone interact. energy: -1.366 local terms energy: -187.403731 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -539.822025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.822025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.822025 (E_RNA) where: Base-Base interactions energy: -378.636 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.609 local terms energy: -160.576899 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -31.108 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -577.591261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.591261 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.500 local terms energy: -163.396110 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -498.407351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.407351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407351 (E_RNA) where: Base-Base interactions energy: -346.554 where: short stacking energy: -146.484 Base-Backbone interact. energy: -1.187 local terms energy: -150.666029 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -27.149 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: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -439.495479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.495479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.495479 (E_RNA) where: Base-Base interactions energy: -274.968 where: short stacking energy: -127.653 Base-Backbone interact. energy: -0.533 local terms energy: -163.994785 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -415.144859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.144859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.144859 (E_RNA) where: Base-Base interactions energy: -257.943 where: short stacking energy: -123.609 Base-Backbone interact. energy: -2.467 local terms energy: -154.734386 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -781.175528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.175528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.175528 (E_RNA) where: Base-Base interactions energy: -551.764 where: short stacking energy: -250.158 Base-Backbone interact. energy: -2.108 local terms energy: -227.303446 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -63.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -765.960935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.960935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.960935 (E_RNA) where: Base-Base interactions energy: -543.990 where: short stacking energy: -228.949 Base-Backbone interact. energy: -0.374 local terms energy: -221.596705 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -53.379 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -712.206604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.206604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.206604 (E_RNA) where: Base-Base interactions energy: -508.867 where: short stacking energy: -202.947 Base-Backbone interact. energy: 0.527 local terms energy: -203.866752 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -676.017698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.017698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.017698 (E_RNA) where: Base-Base interactions energy: -481.244 where: short stacking energy: -201.072 Base-Backbone interact. energy: -0.784 local terms energy: -193.989140 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -47.395 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -632.766417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.766417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.766417 (E_RNA) where: Base-Base interactions energy: -434.229 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.607 local terms energy: -197.929842 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -574.419552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419552 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -157.364 Base-Backbone interact. energy: -1.265 local terms energy: -186.750965 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -527.268665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.268665 (E_RNA) where: Base-Base interactions energy: -350.732 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.370 local terms energy: -176.166610 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -460.582914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.582914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.582914 (E_RNA) where: Base-Base interactions energy: -289.555 where: short stacking energy: -134.230 Base-Backbone interact. energy: 2.631 local terms energy: -173.658793 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -30.802 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: 213 Temperature: 1.300000 Total energy: -440.689307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.689307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.689307 (E_RNA) where: Base-Base interactions energy: -293.785 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.236 local terms energy: -146.667762 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -387.928395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.928395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.928395 (E_RNA) where: Base-Base interactions energy: -247.518 where: short stacking energy: -103.270 Base-Backbone interact. energy: -0.362 local terms energy: -140.048179 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -10.658 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: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -757.157511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.157511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.157511 (E_RNA) where: Base-Base interactions energy: -535.658 where: short stacking energy: -221.479 Base-Backbone interact. energy: -0.457 local terms energy: -221.041835 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -759.182757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.182757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.182757 (E_RNA) where: Base-Base interactions energy: -533.948 where: short stacking energy: -235.605 Base-Backbone interact. energy: -0.710 local terms energy: -224.524524 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -29.565 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: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -723.025889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.025889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.025889 (E_RNA) where: Base-Base interactions energy: -523.193 where: short stacking energy: -215.063 Base-Backbone interact. energy: 0.276 local terms energy: -200.109215 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -688.091515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.091515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.091515 (E_RNA) where: Base-Base interactions energy: -477.826 where: short stacking energy: -197.040 Base-Backbone interact. energy: -2.857 local terms energy: -207.408497 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -24.263 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -613.140845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.140845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140845 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -172.700 Base-Backbone interact. energy: -1.635 local terms energy: -192.788787 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -623.475135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.475135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.475135 (E_RNA) where: Base-Base interactions energy: -444.640 where: short stacking energy: -191.801 Base-Backbone interact. energy: 6.366 local terms energy: -185.201285 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -495.519113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.519113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.519113 (E_RNA) where: Base-Base interactions energy: -322.698 where: short stacking energy: -159.927 Base-Backbone interact. energy: -1.150 local terms energy: -171.671247 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -501.833800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833800 (E_RNA) where: Base-Base interactions energy: -348.139 where: short stacking energy: -153.183 Base-Backbone interact. energy: -1.179 local terms energy: -152.516273 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -459.152604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.152604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.152604 (E_RNA) where: Base-Base interactions energy: -312.801 where: short stacking energy: -139.853 Base-Backbone interact. energy: -3.085 local terms energy: -143.266513 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -394.711504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.711504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.711504 (E_RNA) where: Base-Base interactions energy: -247.280 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.580 local terms energy: -146.851346 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -770.998042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.998042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.998042 (E_RNA) where: Base-Base interactions energy: -548.940 where: short stacking energy: -226.864 Base-Backbone interact. energy: -0.237 local terms energy: -221.820734 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -58.287 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -764.353673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.353673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.353673 (E_RNA) where: Base-Base interactions energy: -527.846 where: short stacking energy: -233.077 Base-Backbone interact. energy: -0.332 local terms energy: -236.175257 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -68.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -719.842862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.842862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.842862 (E_RNA) where: Base-Base interactions energy: -510.636 where: short stacking energy: -210.805 Base-Backbone interact. energy: -0.773 local terms energy: -208.434068 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -667.277764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.277764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.277764 (E_RNA) where: Base-Base interactions energy: -464.910 where: short stacking energy: -196.266 Base-Backbone interact. energy: -1.871 local terms energy: -200.496566 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -631.145158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.145158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.145158 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -179.547 Base-Backbone interact. energy: -2.231 local terms energy: -186.963080 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -36.521 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: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -603.130074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.130074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130074 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.270 local terms energy: -179.126975 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -41.583 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: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -505.105796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.105796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.105796 (E_RNA) where: Base-Base interactions energy: -322.158 where: short stacking energy: -156.568 Base-Backbone interact. energy: 1.198 local terms energy: -184.145956 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -41.138 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: 215 Temperature: 1.250000 Total energy: -493.109153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.109153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.109153 (E_RNA) where: Base-Base interactions energy: -341.907 where: short stacking energy: -143.019 Base-Backbone interact. energy: -2.067 local terms energy: -149.135329 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -19.471 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -475.406080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.406080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.406080 (E_RNA) where: Base-Base interactions energy: -326.779 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.952 local terms energy: -147.675231 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -383.452886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.452886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.452886 (E_RNA) where: Base-Base interactions energy: -240.442 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.651 local terms energy: -142.359457 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -762.258662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.258662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.258662 (E_RNA) where: Base-Base interactions energy: -544.952 where: short stacking energy: -225.478 Base-Backbone interact. energy: -0.389 local terms energy: -216.917714 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -62.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -776.954633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.954633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.954633 (E_RNA) where: Base-Base interactions energy: -540.271 where: short stacking energy: -234.866 Base-Backbone interact. energy: -0.108 local terms energy: -236.575660 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -713.799976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.799976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.799976 (E_RNA) where: Base-Base interactions energy: -498.215 where: short stacking energy: -214.784 Base-Backbone interact. energy: 2.630 local terms energy: -218.214233 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -667.338297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.338297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.338297 (E_RNA) where: Base-Base interactions energy: -473.735 where: short stacking energy: -191.409 Base-Backbone interact. energy: -0.714 local terms energy: -192.889048 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -633.779123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.779123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.779123 (E_RNA) where: Base-Base interactions energy: -433.527 where: short stacking energy: -179.179 Base-Backbone interact. energy: 0.103 local terms energy: -200.355682 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -591.019380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019380 (E_RNA) where: Base-Base interactions energy: -410.318 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.385 local terms energy: -180.316213 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -34.201 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: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -494.613210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.613210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.613210 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.214 local terms energy: -184.371310 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -480.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.414586 (E_RNA) where: Base-Base interactions energy: -318.687 where: short stacking energy: -127.852 Base-Backbone interact. energy: -2.044 local terms energy: -159.683771 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -28.042 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -472.597188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.597188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597188 (E_RNA) where: Base-Base interactions energy: -314.293 where: short stacking energy: -146.691 Base-Backbone interact. energy: -1.717 local terms energy: -156.587878 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -381.116774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.116774 (E_RNA) where: Base-Base interactions energy: -249.079 where: short stacking energy: -116.377 Base-Backbone interact. energy: 0.508 local terms energy: -132.545814 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.192 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -765.950332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.950332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.950332 (E_RNA) where: Base-Base interactions energy: -527.937 where: short stacking energy: -226.568 Base-Backbone interact. energy: -0.118 local terms energy: -237.895409 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -63.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -768.268327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.268327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.268327 (E_RNA) where: Base-Base interactions energy: -535.792 where: short stacking energy: -233.379 Base-Backbone interact. energy: -2.510 local terms energy: -229.965856 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -696.137972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.137972 (E_RNA) where: Base-Base interactions energy: -481.237 where: short stacking energy: -204.329 Base-Backbone interact. energy: 0.059 local terms energy: -214.959664 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -687.428079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.428079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.428079 (E_RNA) where: Base-Base interactions energy: -486.556 where: short stacking energy: -194.546 Base-Backbone interact. energy: -2.005 local terms energy: -198.867289 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -44.698 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -599.278925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.278925 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -185.853 Base-Backbone interact. energy: -2.874 local terms energy: -170.790887 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -592.648225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648225 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -173.439 Base-Backbone interact. energy: -1.178 local terms energy: -183.575027 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -35.976 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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -534.124512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.124512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124512 (E_RNA) where: Base-Base interactions energy: -364.998 where: short stacking energy: -175.713 Base-Backbone interact. energy: -1.270 local terms energy: -167.856723 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -469.707013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.707013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.707013 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -133.508 Base-Backbone interact. energy: -0.393 local terms energy: -168.784817 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -460.291010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.291010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.291010 (E_RNA) where: Base-Base interactions energy: -306.499 where: short stacking energy: -130.772 Base-Backbone interact. energy: -1.054 local terms energy: -152.738461 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -366.510060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.510060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.510060 (E_RNA) where: Base-Base interactions energy: -222.593 where: short stacking energy: -104.201 Base-Backbone interact. energy: 0.348 local terms energy: -144.264419 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -776.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.089152 (E_RNA) where: Base-Base interactions energy: -540.160 where: short stacking energy: -235.886 Base-Backbone interact. energy: -2.113 local terms energy: -233.816483 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -747.101475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.101475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.101475 (E_RNA) where: Base-Base interactions energy: -527.913 where: short stacking energy: -240.095 Base-Backbone interact. energy: 0.860 local terms energy: -220.048209 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -710.483790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.483790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.483790 (E_RNA) where: Base-Base interactions energy: -500.188 where: short stacking energy: -199.728 Base-Backbone interact. energy: -0.981 local terms energy: -209.315045 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -666.620583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.620583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.620583 (E_RNA) where: Base-Base interactions energy: -470.247 where: short stacking energy: -183.059 Base-Backbone interact. energy: -2.744 local terms energy: -193.629287 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -619.373738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.373738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.373738 (E_RNA) where: Base-Base interactions energy: -433.800 where: short stacking energy: -179.939 Base-Backbone interact. energy: -1.100 local terms energy: -184.474057 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -41.577 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: 218 Temperature: 1.150000 Total energy: -612.179180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.179180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.179180 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -183.547 Base-Backbone interact. energy: 1.840 local terms energy: -185.799390 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -554.799356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799356 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.386 local terms energy: -189.401621 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -500.140222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.140222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.140222 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -143.786 Base-Backbone interact. energy: 0.554 local terms energy: -158.796124 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -36.525 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -471.483199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.483199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.483199 (E_RNA) where: Base-Base interactions energy: -323.412 where: short stacking energy: -139.149 Base-Backbone interact. energy: 1.769 local terms energy: -149.840779 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -332.205752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.205752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.205752 (E_RNA) where: Base-Base interactions energy: -190.993 where: short stacking energy: -90.188 Base-Backbone interact. energy: -1.374 local terms energy: -139.839142 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -783.730846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.730846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.730846 (E_RNA) where: Base-Base interactions energy: -544.503 where: short stacking energy: -237.654 Base-Backbone interact. energy: -2.035 local terms energy: -237.192564 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -752.374097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.374097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.374097 (E_RNA) where: Base-Base interactions energy: -523.701 where: short stacking energy: -236.041 Base-Backbone interact. energy: -1.513 local terms energy: -227.159298 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -32.736 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -707.874860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.874860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.874860 (E_RNA) where: Base-Base interactions energy: -486.956 where: short stacking energy: -205.219 Base-Backbone interact. energy: -1.303 local terms energy: -219.615631 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -654.082351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.082351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.082351 (E_RNA) where: Base-Base interactions energy: -454.650 where: short stacking energy: -179.857 Base-Backbone interact. energy: -1.264 local terms energy: -198.168333 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -616.168681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.168681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.168681 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -185.441 Base-Backbone interact. energy: 0.545 local terms energy: -204.707666 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -46.926 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: 219 Temperature: 1.150000 Total energy: -605.236296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236296 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -178.783 Base-Backbone interact. energy: -1.139 local terms energy: -195.895066 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -567.510605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.510605 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -167.291 Base-Backbone interact. energy: 1.380 local terms energy: -190.503691 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -523.950803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.950803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950803 (E_RNA) where: Base-Base interactions energy: -366.898 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.338 local terms energy: -156.715428 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -31.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -479.913004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.913004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.913004 (E_RNA) where: Base-Base interactions energy: -323.709 where: short stacking energy: -131.188 Base-Backbone interact. energy: 1.771 local terms energy: -157.974981 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -433.201263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.201263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.201263 (E_RNA) where: Base-Base interactions energy: -274.803 where: short stacking energy: -130.111 Base-Backbone interact. energy: 5.440 local terms energy: -163.838047 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -770.447532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.447532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.447532 (E_RNA) where: Base-Base interactions energy: -539.022 where: short stacking energy: -237.188 Base-Backbone interact. energy: -0.899 local terms energy: -230.526115 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -60.605 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -743.245453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.245453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.245453 (E_RNA) where: Base-Base interactions energy: -520.177 where: short stacking energy: -225.490 Base-Backbone interact. energy: -0.589 local terms energy: -222.479125 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -690.901906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.901906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.901906 (E_RNA) where: Base-Base interactions energy: -490.313 where: short stacking energy: -210.366 Base-Backbone interact. energy: 0.134 local terms energy: -200.722571 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -44.903 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -674.284243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.284243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.284243 (E_RNA) where: Base-Base interactions energy: -474.842 where: short stacking energy: -196.490 Base-Backbone interact. energy: -1.302 local terms energy: -198.139412 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -50.853 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -626.226890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.226890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.226890 (E_RNA) where: Base-Base interactions energy: -429.375 where: short stacking energy: -187.784 Base-Backbone interact. energy: 1.766 local terms energy: -198.618674 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -46.835 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -603.098376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098376 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -195.735 Base-Backbone interact. energy: -0.226 local terms energy: -181.040674 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -580.475668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.475668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475668 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.628 local terms energy: -197.721775 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -521.080670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.080670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.080670 (E_RNA) where: Base-Base interactions energy: -361.462 where: short stacking energy: -158.073 Base-Backbone interact. energy: 2.759 local terms energy: -162.378060 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -31.029 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: 220 Temperature: 1.300000 Total energy: -515.649116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.649116 (E_RNA) where: Base-Base interactions energy: -354.477 where: short stacking energy: -151.685 Base-Backbone interact. energy: 0.013 local terms energy: -161.184506 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -346.724327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.724327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.724327 (E_RNA) where: Base-Base interactions energy: -216.006 where: short stacking energy: -107.267 Base-Backbone interact. energy: 0.594 local terms energy: -131.313100 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -778.526448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.526448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.526448 (E_RNA) where: Base-Base interactions energy: -550.534 where: short stacking energy: -250.026 Base-Backbone interact. energy: -0.393 local terms energy: -227.599399 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -33.106 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -753.760888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.760888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.760888 (E_RNA) where: Base-Base interactions energy: -526.010 where: short stacking energy: -232.392 Base-Backbone interact. energy: -0.982 local terms energy: -226.768726 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -689.353494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.353494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.353494 (E_RNA) where: Base-Base interactions energy: -488.409 where: short stacking energy: -205.348 Base-Backbone interact. energy: 2.211 local terms energy: -203.155371 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -662.755373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.755373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.755373 (E_RNA) where: Base-Base interactions energy: -468.272 where: short stacking energy: -190.931 Base-Backbone interact. energy: -1.689 local terms energy: -192.794571 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -621.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.192657 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -174.182 Base-Backbone interact. energy: 2.391 local terms energy: -205.289994 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -601.469667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469667 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -184.364 Base-Backbone interact. energy: -1.023 local terms energy: -196.110485 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.665 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -550.193776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.193776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.193776 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -176.593 Base-Backbone interact. energy: 1.604 local terms energy: -179.744671 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -506.777910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.777910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.777910 (E_RNA) where: Base-Base interactions energy: -343.126 where: short stacking energy: -144.111 Base-Backbone interact. energy: -1.456 local terms energy: -162.196609 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -27.813 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: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -558.515052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.515052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.515052 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -160.192 Base-Backbone interact. energy: -4.153 local terms energy: -175.197454 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -40.543 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -340.411408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.411408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.411408 (E_RNA) where: Base-Base interactions energy: -193.190 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.652 local terms energy: -146.569540 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -775.854036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.854036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.854036 (E_RNA) where: Base-Base interactions energy: -544.228 where: short stacking energy: -236.618 Base-Backbone interact. energy: -0.905 local terms energy: -230.721607 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -65.309 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -758.716020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.716020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.716020 (E_RNA) where: Base-Base interactions energy: -544.122 where: short stacking energy: -228.226 Base-Backbone interact. energy: 0.386 local terms energy: -214.979740 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -700.869200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.869200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.869200 (E_RNA) where: Base-Base interactions energy: -484.585 where: short stacking energy: -206.572 Base-Backbone interact. energy: 1.409 local terms energy: -217.693751 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -668.092333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.092333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.092333 (E_RNA) where: Base-Base interactions energy: -477.111 where: short stacking energy: -209.033 Base-Backbone interact. energy: 0.475 local terms energy: -191.456621 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -52.869 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: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -608.169613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.169613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169613 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -162.822 Base-Backbone interact. energy: -2.149 local terms energy: -195.536343 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -39.803 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -605.491157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.491157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.491157 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -182.050 Base-Backbone interact. energy: -0.479 local terms energy: -196.521903 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -29.901 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -600.654347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.654347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654347 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -181.431 Base-Backbone interact. energy: 4.262 local terms energy: -172.869622 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -482.368737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.368737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368737 (E_RNA) where: Base-Base interactions energy: -331.340 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.085 local terms energy: -150.943915 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -23.910 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -494.277872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.277872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.277872 (E_RNA) where: Base-Base interactions energy: -335.671 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.098 local terms energy: -158.509235 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -23.132 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -374.034800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.034800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.034800 (E_RNA) where: Base-Base interactions energy: -244.322 where: short stacking energy: -127.610 Base-Backbone interact. energy: -0.283 local terms energy: -129.429923 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -23.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -759.708222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.708222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.708222 (E_RNA) where: Base-Base interactions energy: -534.083 where: short stacking energy: -239.291 Base-Backbone interact. energy: -0.881 local terms energy: -224.744431 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -56.289 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: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -761.408647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.408647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.408647 (E_RNA) where: Base-Base interactions energy: -549.855 where: short stacking energy: -226.869 Base-Backbone interact. energy: -0.288 local terms energy: -211.266021 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -701.718746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.718746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.718746 (E_RNA) where: Base-Base interactions energy: -491.064 where: short stacking energy: -191.841 Base-Backbone interact. energy: -0.020 local terms energy: -210.634352 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -642.240669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.240669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.240669 (E_RNA) where: Base-Base interactions energy: -454.382 where: short stacking energy: -186.531 Base-Backbone interact. energy: -1.212 local terms energy: -186.646829 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -26.813 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -642.906370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.906370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.906370 (E_RNA) where: Base-Base interactions energy: -442.168 where: short stacking energy: -182.361 Base-Backbone interact. energy: -0.987 local terms energy: -199.750906 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -34.977 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -603.787106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.787106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787106 (E_RNA) where: Base-Base interactions energy: -426.014 where: short stacking energy: -195.819 Base-Backbone interact. energy: 0.553 local terms energy: -178.326680 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -571.091097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091097 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -156.778 Base-Backbone interact. energy: 0.701 local terms energy: -176.667145 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -486.235764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.235764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.235764 (E_RNA) where: Base-Base interactions energy: -326.636 where: short stacking energy: -148.854 Base-Backbone interact. energy: 1.429 local terms energy: -161.028940 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -445.045864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.045864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.045864 (E_RNA) where: Base-Base interactions energy: -290.934 where: short stacking energy: -127.061 Base-Backbone interact. energy: -0.758 local terms energy: -153.354530 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -385.327246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.327246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.327246 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -109.622 Base-Backbone interact. energy: 1.617 local terms energy: -140.926492 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -773.466616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.466616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.466616 (E_RNA) where: Base-Base interactions energy: -551.680 where: short stacking energy: -236.584 Base-Backbone interact. energy: -0.804 local terms energy: -220.982990 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -749.886491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.886491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.886491 (E_RNA) where: Base-Base interactions energy: -536.845 where: short stacking energy: -240.230 Base-Backbone interact. energy: -0.631 local terms energy: -212.410344 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -700.033411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.033411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.033411 (E_RNA) where: Base-Base interactions energy: -491.281 where: short stacking energy: -195.917 Base-Backbone interact. energy: -0.609 local terms energy: -208.143465 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -680.439066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.439066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.439066 (E_RNA) where: Base-Base interactions energy: -487.769 where: short stacking energy: -199.971 Base-Backbone interact. energy: -0.825 local terms energy: -191.845163 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -647.998966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.998966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.998966 (E_RNA) where: Base-Base interactions energy: -441.615 where: short stacking energy: -199.411 Base-Backbone interact. energy: -0.160 local terms energy: -206.223829 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -619.883465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.883465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.883465 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -190.578 Base-Backbone interact. energy: -2.195 local terms energy: -194.738485 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -581.898980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898980 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -166.423 Base-Backbone interact. energy: -1.031 local terms energy: -172.299702 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -491.628896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.628896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.628896 (E_RNA) where: Base-Base interactions energy: -344.793 where: short stacking energy: -152.936 Base-Backbone interact. energy: -1.202 local terms energy: -145.633994 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -533.851910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.851910 (E_RNA) where: Base-Base interactions energy: -369.673 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.667 local terms energy: -163.511061 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -35.072 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -442.323341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.323341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.323341 (E_RNA) where: Base-Base interactions energy: -292.414 where: short stacking energy: -115.672 Base-Backbone interact. energy: -2.721 local terms energy: -147.188096 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -22.213 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -772.144129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.144129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.144129 (E_RNA) where: Base-Base interactions energy: -544.635 where: short stacking energy: -230.038 Base-Backbone interact. energy: 2.442 local terms energy: -229.951253 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -61.648 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -745.935598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.935598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.935598 (E_RNA) where: Base-Base interactions energy: -524.795 where: short stacking energy: -224.429 Base-Backbone interact. energy: -1.514 local terms energy: -219.626797 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -705.861283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.861283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.861283 (E_RNA) where: Base-Base interactions energy: -492.847 where: short stacking energy: -208.629 Base-Backbone interact. energy: -0.290 local terms energy: -212.724838 where: bonds (distance) C4'-P energy: -39.520 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -52.379 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -658.829214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.829214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.829214 (E_RNA) where: Base-Base interactions energy: -465.981 where: short stacking energy: -195.014 Base-Backbone interact. energy: -2.900 local terms energy: -189.948483 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -666.896186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.896186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.896186 (E_RNA) where: Base-Base interactions energy: -454.936 where: short stacking energy: -213.249 Base-Backbone interact. energy: -0.889 local terms energy: -211.071550 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -614.466100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.466100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.466100 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -183.016 Base-Backbone interact. energy: 0.178 local terms energy: -197.196439 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -600.014137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014137 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -175.508 Base-Backbone interact. energy: 0.304 local terms energy: -181.192146 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -45.057 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -515.336824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.336824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336824 (E_RNA) where: Base-Base interactions energy: -372.537 where: short stacking energy: -149.031 Base-Backbone interact. energy: 0.132 local terms energy: -142.931712 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -475.989547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.989547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.989547 (E_RNA) where: Base-Base interactions energy: -311.402 where: short stacking energy: -142.978 Base-Backbone interact. energy: -0.034 local terms energy: -164.553314 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -463.397150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.397150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.397150 (E_RNA) where: Base-Base interactions energy: -308.229 where: short stacking energy: -131.596 Base-Backbone interact. energy: 2.180 local terms energy: -157.348215 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -22.033 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -752.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.593957 (E_RNA) where: Base-Base interactions energy: -527.991 where: short stacking energy: -223.162 Base-Backbone interact. energy: -1.950 local terms energy: -222.653330 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -754.353770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.353770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.353770 (E_RNA) where: Base-Base interactions energy: -530.644 where: short stacking energy: -224.292 Base-Backbone interact. energy: -0.788 local terms energy: -222.922062 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -693.924488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.924488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.924488 (E_RNA) where: Base-Base interactions energy: -492.770 where: short stacking energy: -214.328 Base-Backbone interact. energy: 0.263 local terms energy: -201.416914 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -684.512376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.512376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.512376 (E_RNA) where: Base-Base interactions energy: -475.748 where: short stacking energy: -198.727 Base-Backbone interact. energy: -2.099 local terms energy: -206.665577 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -48.755 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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -711.667223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.667223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.667223 (E_RNA) where: Base-Base interactions energy: -499.938 where: short stacking energy: -211.948 Base-Backbone interact. energy: -0.457 local terms energy: -211.272288 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -27.598 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -596.233830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.233830 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -171.835 Base-Backbone interact. energy: -2.493 local terms energy: -184.763945 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -608.806397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806397 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -170.821 Base-Backbone interact. energy: -2.007 local terms energy: -167.451076 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -44.616 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -515.777631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.777631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.777631 (E_RNA) where: Base-Base interactions energy: -363.406 where: short stacking energy: -155.315 Base-Backbone interact. energy: -3.084 local terms energy: -149.286859 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -465.583558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.583558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.583558 (E_RNA) where: Base-Base interactions energy: -304.159 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.592 local terms energy: -160.831850 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -442.315343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.315343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.315343 (E_RNA) where: Base-Base interactions energy: -300.527 where: short stacking energy: -121.034 Base-Backbone interact. energy: -1.929 local terms energy: -139.860014 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.182 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -777.018811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.018811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.018811 (E_RNA) where: Base-Base interactions energy: -538.703 where: short stacking energy: -233.681 Base-Backbone interact. energy: 0.280 local terms energy: -238.596462 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -756.066138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.066138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.066138 (E_RNA) where: Base-Base interactions energy: -535.347 where: short stacking energy: -226.167 Base-Backbone interact. energy: -0.514 local terms energy: -220.205442 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -39.721 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: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -696.846837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.846837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.846837 (E_RNA) where: Base-Base interactions energy: -496.797 where: short stacking energy: -200.964 Base-Backbone interact. energy: -0.156 local terms energy: -199.894239 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -662.811370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.811370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.811370 (E_RNA) where: Base-Base interactions energy: -461.292 where: short stacking energy: -192.584 Base-Backbone interact. energy: -1.706 local terms energy: -199.813225 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -647.196384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.196384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.196384 (E_RNA) where: Base-Base interactions energy: -458.233 where: short stacking energy: -192.860 Base-Backbone interact. energy: 0.470 local terms energy: -189.432759 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -44.681 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -581.234969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.234969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.234969 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -169.241 Base-Backbone interact. energy: 0.303 local terms energy: -182.422814 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -574.921134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.921134 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -167.010 Base-Backbone interact. energy: -1.031 local terms energy: -172.243502 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -38.917 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: 227 Temperature: 1.250000 Total energy: -493.531276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.531276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.531276 (E_RNA) where: Base-Base interactions energy: -327.782 where: short stacking energy: -146.429 Base-Backbone interact. energy: -1.644 local terms energy: -164.105218 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -512.140007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.140007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140007 (E_RNA) where: Base-Base interactions energy: -368.823 where: short stacking energy: -144.289 Base-Backbone interact. energy: -2.092 local terms energy: -141.225181 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -449.219999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.219999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.219999 (E_RNA) where: Base-Base interactions energy: -289.977 where: short stacking energy: -121.020 Base-Backbone interact. energy: 0.041 local terms energy: -159.284366 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -759.781664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.781664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.781664 (E_RNA) where: Base-Base interactions energy: -544.313 where: short stacking energy: -220.130 Base-Backbone interact. energy: -1.116 local terms energy: -214.352087 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -30.641 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: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -752.546404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.546404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.546404 (E_RNA) where: Base-Base interactions energy: -521.763 where: short stacking energy: -232.594 Base-Backbone interact. energy: -2.041 local terms energy: -228.741598 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -669.402389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.402389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.402389 (E_RNA) where: Base-Base interactions energy: -464.168 where: short stacking energy: -199.066 Base-Backbone interact. energy: -1.886 local terms energy: -203.348630 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -48.687 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -678.923808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.923808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.923808 (E_RNA) where: Base-Base interactions energy: -496.655 where: short stacking energy: -208.045 Base-Backbone interact. energy: -0.317 local terms energy: -181.951400 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -651.474312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.474312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.474312 (E_RNA) where: Base-Base interactions energy: -456.051 where: short stacking energy: -184.396 Base-Backbone interact. energy: -3.057 local terms energy: -192.365928 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -591.584533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584533 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -195.829 Base-Backbone interact. energy: 0.821 local terms energy: -172.154536 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -44.114 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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -501.988236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.988236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.988236 (E_RNA) where: Base-Base interactions energy: -326.125 where: short stacking energy: -146.713 Base-Backbone interact. energy: -1.467 local terms energy: -174.396275 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -534.224348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.224348 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.551 local terms energy: -157.253922 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -471.694777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.694777 (E_RNA) where: Base-Base interactions energy: -329.458 where: short stacking energy: -142.379 Base-Backbone interact. energy: -1.317 local terms energy: -140.920184 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -500.060934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.060934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.060934 (E_RNA) where: Base-Base interactions energy: -362.235 where: short stacking energy: -130.390 Base-Backbone interact. energy: -2.027 local terms energy: -135.799266 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -19.895 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: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -755.482543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.482543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.482543 (E_RNA) where: Base-Base interactions energy: -533.716 where: short stacking energy: -220.285 Base-Backbone interact. energy: -0.604 local terms energy: -221.162438 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -751.946379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.946379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.946379 (E_RNA) where: Base-Base interactions energy: -540.366 where: short stacking energy: -237.685 Base-Backbone interact. energy: -0.613 local terms energy: -210.967209 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -61.648 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -684.960292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.960292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.960292 (E_RNA) where: Base-Base interactions energy: -486.771 where: short stacking energy: -212.806 Base-Backbone interact. energy: -0.994 local terms energy: -197.195613 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -659.586018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.586018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.586018 (E_RNA) where: Base-Base interactions energy: -458.268 where: short stacking energy: -201.304 Base-Backbone interact. energy: -0.453 local terms energy: -200.865564 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -613.778168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.778168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.778168 (E_RNA) where: Base-Base interactions energy: -422.248 where: short stacking energy: -191.788 Base-Backbone interact. energy: 1.275 local terms energy: -192.804504 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -49.396 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -583.316731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.316731 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -177.075 Base-Backbone interact. energy: -0.583 local terms energy: -201.295022 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -498.750545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.750545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.750545 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -158.872 Base-Backbone interact. energy: 2.316 local terms energy: -164.829089 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -28.333 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -537.355688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.355688 (E_RNA) where: Base-Base interactions energy: -371.532 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.291 local terms energy: -165.532773 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -469.748461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.748461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.748461 (E_RNA) where: Base-Base interactions energy: -308.465 where: short stacking energy: -113.273 Base-Backbone interact. energy: -2.266 local terms energy: -159.017668 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -493.442835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.442835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.442835 (E_RNA) where: Base-Base interactions energy: -346.512 where: short stacking energy: -145.555 Base-Backbone interact. energy: -1.950 local terms energy: -144.980747 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -30.184 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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -773.139382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.139382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.139382 (E_RNA) where: Base-Base interactions energy: -538.572 where: short stacking energy: -234.146 Base-Backbone interact. energy: -0.939 local terms energy: -233.628076 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -62.691 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -742.178898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.178898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.178898 (E_RNA) where: Base-Base interactions energy: -524.454 where: short stacking energy: -210.761 Base-Backbone interact. energy: 0.020 local terms energy: -217.743928 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -50.849 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -673.692693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.692693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.692693 (E_RNA) where: Base-Base interactions energy: -468.984 where: short stacking energy: -199.145 Base-Backbone interact. energy: -0.459 local terms energy: -204.249917 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -693.451368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.451368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.451368 (E_RNA) where: Base-Base interactions energy: -486.560 where: short stacking energy: -203.590 Base-Backbone interact. energy: 0.231 local terms energy: -207.121814 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -53.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -607.178963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.178963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178963 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -196.891 Base-Backbone interact. energy: -0.260 local terms energy: -197.836521 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -47.411 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: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -614.674718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.674718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.674718 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -192.133 Base-Backbone interact. energy: -2.453 local terms energy: -180.707992 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -47.441 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -564.350907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.350907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350907 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.289 local terms energy: -173.011943 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -472.378476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.378476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.378476 (E_RNA) where: Base-Base interactions energy: -312.956 where: short stacking energy: -138.054 Base-Backbone interact. energy: 0.983 local terms energy: -160.405268 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -496.314983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.314983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.314983 (E_RNA) where: Base-Base interactions energy: -342.874 where: short stacking energy: -140.174 Base-Backbone interact. energy: 0.317 local terms energy: -153.757628 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -463.958665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.958665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.958665 (E_RNA) where: Base-Base interactions energy: -297.258 where: short stacking energy: -134.090 Base-Backbone interact. energy: 0.858 local terms energy: -167.559194 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -782.203269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.203269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.203269 (E_RNA) where: Base-Base interactions energy: -549.561 where: short stacking energy: -240.147 Base-Backbone interact. energy: -1.098 local terms energy: -231.544232 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -752.674456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.674456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.674456 (E_RNA) where: Base-Base interactions energy: -532.690 where: short stacking energy: -217.076 Base-Backbone interact. energy: -0.213 local terms energy: -219.771324 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -681.961668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.961668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.961668 (E_RNA) where: Base-Base interactions energy: -486.037 where: short stacking energy: -201.350 Base-Backbone interact. energy: -0.572 local terms energy: -195.352104 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -48.291 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -692.725502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.725502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.725502 (E_RNA) where: Base-Base interactions energy: -480.721 where: short stacking energy: -191.706 Base-Backbone interact. energy: 0.359 local terms energy: -212.363664 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -50.329 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -636.487319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.487319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.487319 (E_RNA) where: Base-Base interactions energy: -460.321 where: short stacking energy: -184.045 Base-Backbone interact. energy: -0.998 local terms energy: -175.168175 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -43.003 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -600.780957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.780957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780957 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -169.740 Base-Backbone interact. energy: -2.404 local terms energy: -169.044818 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -36.878 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -575.403378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.403378 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.887 local terms energy: -184.780512 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -523.794144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.794144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.794144 (E_RNA) where: Base-Base interactions energy: -376.275 where: short stacking energy: -143.416 Base-Backbone interact. energy: -1.616 local terms energy: -145.903443 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -439.758184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.758184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.758184 (E_RNA) where: Base-Base interactions energy: -283.453 where: short stacking energy: -135.549 Base-Backbone interact. energy: -1.199 local terms energy: -155.106858 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -448.674309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.674309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.674309 (E_RNA) where: Base-Base interactions energy: -313.370 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.909 local terms energy: -134.395197 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -767.669974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.669974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.669974 (E_RNA) where: Base-Base interactions energy: -538.983 where: short stacking energy: -232.790 Base-Backbone interact. energy: -1.195 local terms energy: -227.492072 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -64.687 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -751.122437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.122437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.122437 (E_RNA) where: Base-Base interactions energy: -533.036 where: short stacking energy: -216.316 Base-Backbone interact. energy: -0.870 local terms energy: -217.216730 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -32.522 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: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -710.259541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.259541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.259541 (E_RNA) where: Base-Base interactions energy: -499.273 where: short stacking energy: -218.356 Base-Backbone interact. energy: 0.770 local terms energy: -211.756524 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -669.569098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.569098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.569098 (E_RNA) where: Base-Base interactions energy: -467.812 where: short stacking energy: -195.781 Base-Backbone interact. energy: -0.489 local terms energy: -201.267807 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -50.823 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: 232 Temperature: 1.100000 Total energy: -623.796594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.796594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.796594 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -183.782 Base-Backbone interact. energy: -2.600 local terms energy: -194.924376 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -581.174856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174856 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -168.094 Base-Backbone interact. energy: -2.581 local terms energy: -175.486493 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -576.495850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495850 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -169.218 Base-Backbone interact. energy: -1.345 local terms energy: -170.941463 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -517.590828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.590828 (E_RNA) where: Base-Base interactions energy: -359.007 where: short stacking energy: -144.963 Base-Backbone interact. energy: -1.858 local terms energy: -156.726066 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -37.721 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: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -476.623348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.623348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.623348 (E_RNA) where: Base-Base interactions energy: -306.495 where: short stacking energy: -145.857 Base-Backbone interact. energy: 1.649 local terms energy: -171.776970 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -34.457 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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -477.435098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.435098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.435098 (E_RNA) where: Base-Base interactions energy: -332.649 where: short stacking energy: -137.298 Base-Backbone interact. energy: -1.996 local terms energy: -142.789935 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -29.377 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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -773.478246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.478246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.478246 (E_RNA) where: Base-Base interactions energy: -547.976 where: short stacking energy: -242.939 Base-Backbone interact. energy: 0.226 local terms energy: -225.727481 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -723.650051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.650051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.650051 (E_RNA) where: Base-Base interactions energy: -510.822 where: short stacking energy: -216.275 Base-Backbone interact. energy: 1.925 local terms energy: -214.752603 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -55.552 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -733.553165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.553165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.553165 (E_RNA) where: Base-Base interactions energy: -518.001 where: short stacking energy: -211.135 Base-Backbone interact. energy: -0.796 local terms energy: -214.756454 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -661.576327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.576327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.576327 (E_RNA) where: Base-Base interactions energy: -459.874 where: short stacking energy: -200.349 Base-Backbone interact. energy: -0.464 local terms energy: -201.238169 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -656.803190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.803190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.803190 (E_RNA) where: Base-Base interactions energy: -469.242 where: short stacking energy: -191.810 Base-Backbone interact. energy: -1.303 local terms energy: -186.258287 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -579.695426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.695426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695426 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -151.566 Base-Backbone interact. energy: -1.647 local terms energy: -181.690152 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -591.347921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.347921 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.602 local terms energy: -177.664478 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -547.719625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.719625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.719625 (E_RNA) where: Base-Base interactions energy: -381.533 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.337 local terms energy: -165.849046 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -465.724055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.724055 (E_RNA) where: Base-Base interactions energy: -304.670 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.235 local terms energy: -160.819342 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -471.856260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.856260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.856260 (E_RNA) where: Base-Base interactions energy: -320.718 where: short stacking energy: -131.902 Base-Backbone interact. energy: -0.532 local terms energy: -150.605552 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -25.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -773.322292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.322292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.322292 (E_RNA) where: Base-Base interactions energy: -549.972 where: short stacking energy: -240.940 Base-Backbone interact. energy: -1.609 local terms energy: -221.741598 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -32.288 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: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -724.731503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.731503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.731503 (E_RNA) where: Base-Base interactions energy: -506.187 where: short stacking energy: -204.550 Base-Backbone interact. energy: -0.144 local terms energy: -218.400688 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -30.016 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: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -737.940196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.940196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.940196 (E_RNA) where: Base-Base interactions energy: -524.624 where: short stacking energy: -210.422 Base-Backbone interact. energy: 0.342 local terms energy: -213.658851 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -55.710 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: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -648.794718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.794718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.794718 (E_RNA) where: Base-Base interactions energy: -456.017 where: short stacking energy: -197.611 Base-Backbone interact. energy: -0.958 local terms energy: -191.820345 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -662.325020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.325020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.325020 (E_RNA) where: Base-Base interactions energy: -480.309 where: short stacking energy: -188.326 Base-Backbone interact. energy: -2.774 local terms energy: -179.242339 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.658 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: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -591.133873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133873 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -164.513 Base-Backbone interact. energy: -2.070 local terms energy: -177.626149 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -560.982883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982883 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -164.404 Base-Backbone interact. energy: -2.096 local terms energy: -175.849248 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -534.977347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.977347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.977347 (E_RNA) where: Base-Base interactions energy: -367.700 where: short stacking energy: -140.505 Base-Backbone interact. energy: -1.314 local terms energy: -165.963101 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -466.773441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.773441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.773441 (E_RNA) where: Base-Base interactions energy: -322.625 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.604 local terms energy: -143.544641 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -30.475 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: 234 Temperature: 1.350000 Total energy: -470.585787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.585787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.585787 (E_RNA) where: Base-Base interactions energy: -327.957 where: short stacking energy: -147.891 Base-Backbone interact. energy: 2.129 local terms energy: -144.757162 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -782.873140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.873140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.873140 (E_RNA) where: Base-Base interactions energy: -546.271 where: short stacking energy: -247.083 Base-Backbone interact. energy: -0.092 local terms energy: -236.509907 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -69.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -743.904538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.904538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.904538 (E_RNA) where: Base-Base interactions energy: -530.313 where: short stacking energy: -225.036 Base-Backbone interact. energy: -0.072 local terms energy: -213.520012 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -58.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -698.748892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.748892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.748892 (E_RNA) where: Base-Base interactions energy: -487.704 where: short stacking energy: -201.550 Base-Backbone interact. energy: -0.659 local terms energy: -210.385989 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -57.613 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -680.984371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.984371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.984371 (E_RNA) where: Base-Base interactions energy: -478.736 where: short stacking energy: -185.461 Base-Backbone interact. energy: -0.328 local terms energy: -201.920257 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -46.004 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -636.889414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.889414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.889414 (E_RNA) where: Base-Base interactions energy: -442.965 where: short stacking energy: -184.686 Base-Backbone interact. energy: -0.635 local terms energy: -193.289338 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -34.191 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -569.344416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344416 (E_RNA) where: Base-Base interactions energy: -389.915 where: short stacking energy: -158.539 Base-Backbone interact. energy: -2.421 local terms energy: -177.007580 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -30.868 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: 235 Temperature: 1.200000 Total energy: -557.753655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.753655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753655 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.479 local terms energy: -186.009096 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -553.602520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.602520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602520 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.136 local terms energy: -174.883239 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -32.424 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -456.449705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.449705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.449705 (E_RNA) where: Base-Base interactions energy: -297.306 where: short stacking energy: -122.153 Base-Backbone interact. energy: -2.267 local terms energy: -156.876736 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -22.145 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: 235 Temperature: 1.350000 Total energy: -466.975584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.975584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.975584 (E_RNA) where: Base-Base interactions energy: -318.739 where: short stacking energy: -142.671 Base-Backbone interact. energy: -1.759 local terms energy: -146.477797 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -758.365494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.365494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.365494 (E_RNA) where: Base-Base interactions energy: -548.412 where: short stacking energy: -236.351 Base-Backbone interact. energy: -0.050 local terms energy: -209.903224 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -59.044 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -766.987201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.987201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.987201 (E_RNA) where: Base-Base interactions energy: -530.068 where: short stacking energy: -233.593 Base-Backbone interact. energy: -1.505 local terms energy: -235.414813 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -68.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -702.312421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.312421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.312421 (E_RNA) where: Base-Base interactions energy: -492.285 where: short stacking energy: -205.736 Base-Backbone interact. energy: 0.224 local terms energy: -210.251465 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -673.982394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.982394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.982394 (E_RNA) where: Base-Base interactions energy: -490.109 where: short stacking energy: -196.832 Base-Backbone interact. energy: 3.295 local terms energy: -187.168801 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -41.654 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -631.383357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.383357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.383357 (E_RNA) where: Base-Base interactions energy: -442.834 where: short stacking energy: -186.010 Base-Backbone interact. energy: -1.855 local terms energy: -186.694108 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -27.080 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -603.876881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.876881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876881 (E_RNA) where: Base-Base interactions energy: -398.533 where: short stacking energy: -179.520 Base-Backbone interact. energy: 0.043 local terms energy: -205.386284 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -575.916138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916138 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.013 local terms energy: -183.552012 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -572.367961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367961 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.761 local terms energy: -177.053091 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -490.074069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.074069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.074069 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -154.535 Base-Backbone interact. energy: -1.369 local terms energy: -168.713448 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -467.749508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.749508 (E_RNA) where: Base-Base interactions energy: -320.066 where: short stacking energy: -133.552 Base-Backbone interact. energy: -0.275 local terms energy: -147.408230 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -761.191132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.191132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.191132 (E_RNA) where: Base-Base interactions energy: -545.151 where: short stacking energy: -229.609 Base-Backbone interact. energy: -1.004 local terms energy: -215.036022 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -752.952371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.952371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.952371 (E_RNA) where: Base-Base interactions energy: -511.717 where: short stacking energy: -219.506 Base-Backbone interact. energy: -2.069 local terms energy: -239.166223 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -66.395 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -719.782237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.782237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.782237 (E_RNA) where: Base-Base interactions energy: -518.059 where: short stacking energy: -223.932 Base-Backbone interact. energy: -0.420 local terms energy: -201.302896 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -59.676 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -664.411004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.411004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.411004 (E_RNA) where: Base-Base interactions energy: -476.733 where: short stacking energy: -162.325 Base-Backbone interact. energy: -1.897 local terms energy: -185.780144 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -42.688 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -632.259443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.259443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.259443 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -200.025 Base-Backbone interact. energy: -0.658 local terms energy: -190.488299 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -598.727610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.727610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727610 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.203 local terms energy: -188.649445 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -554.866536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.866536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.866536 (E_RNA) where: Base-Base interactions energy: -378.458 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.528 local terms energy: -175.880499 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -31.818 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: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -556.231561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.231561 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -174.840 Base-Backbone interact. energy: -1.612 local terms energy: -160.673166 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -39.149 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -512.972683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.972683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972683 (E_RNA) where: Base-Base interactions energy: -363.073 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.801 local terms energy: -149.098257 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -484.941778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.941778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941778 (E_RNA) where: Base-Base interactions energy: -310.001 where: short stacking energy: -133.351 Base-Backbone interact. energy: -1.485 local terms energy: -173.455148 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -760.219177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.219177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.219177 (E_RNA) where: Base-Base interactions energy: -532.511 where: short stacking energy: -224.498 Base-Backbone interact. energy: -1.115 local terms energy: -226.593069 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -766.445844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.445844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.445844 (E_RNA) where: Base-Base interactions energy: -536.853 where: short stacking energy: -233.947 Base-Backbone interact. energy: -1.089 local terms energy: -228.504194 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -67.689 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -704.111631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.111631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.111631 (E_RNA) where: Base-Base interactions energy: -492.031 where: short stacking energy: -218.190 Base-Backbone interact. energy: -1.529 local terms energy: -210.551634 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -667.855576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.855576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.855576 (E_RNA) where: Base-Base interactions energy: -475.578 where: short stacking energy: -203.164 Base-Backbone interact. energy: 1.519 local terms energy: -193.796061 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -47.155 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -47.717 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -629.181337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.181337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.181337 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -187.000 Base-Backbone interact. energy: -0.732 local terms energy: -198.751555 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -19.979 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: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -597.890379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.890379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890379 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -183.551 Base-Backbone interact. energy: -0.768 local terms energy: -181.539585 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -582.429048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429048 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -163.479 Base-Backbone interact. energy: 1.919 local terms energy: -185.493061 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -44.161 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: 238 Temperature: 1.250000 Total energy: -572.307441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.307441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307441 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -158.476 Base-Backbone interact. energy: -2.462 local terms energy: -186.996889 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -476.319557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.319557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.319557 (E_RNA) where: Base-Base interactions energy: -333.299 where: short stacking energy: -141.433 Base-Backbone interact. energy: 0.539 local terms energy: -143.559431 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -26.804 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: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -467.716171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.716171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.716171 (E_RNA) where: Base-Base interactions energy: -310.084 where: short stacking energy: -112.365 Base-Backbone interact. energy: -2.180 local terms energy: -155.452107 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -770.234164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.234164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.234164 (E_RNA) where: Base-Base interactions energy: -549.525 where: short stacking energy: -218.389 Base-Backbone interact. energy: -0.427 local terms energy: -220.281969 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -766.498164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.498164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.498164 (E_RNA) where: Base-Base interactions energy: -535.585 where: short stacking energy: -232.028 Base-Backbone interact. energy: -1.569 local terms energy: -229.344486 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -699.570325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.570325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.570325 (E_RNA) where: Base-Base interactions energy: -498.207 where: short stacking energy: -211.117 Base-Backbone interact. energy: -1.298 local terms energy: -200.065436 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -636.961351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.961351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.961351 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -203.291 Base-Backbone interact. energy: -0.326 local terms energy: -200.514496 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -56.567 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -649.452134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.452134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.452134 (E_RNA) where: Base-Base interactions energy: -455.208 where: short stacking energy: -189.988 Base-Backbone interact. energy: -0.337 local terms energy: -193.906841 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -587.572670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572670 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.394 local terms energy: -192.924079 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -43.269 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -579.336240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.336240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336240 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -180.459 Base-Backbone interact. energy: -1.077 local terms energy: -169.438969 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -557.561151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.561151 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -155.745 Base-Backbone interact. energy: 1.694 local terms energy: -183.108379 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -39.058 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: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -459.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.738984 (E_RNA) where: Base-Base interactions energy: -310.502 where: short stacking energy: -123.771 Base-Backbone interact. energy: 0.013 local terms energy: -149.250587 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -449.299663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.299663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.299663 (E_RNA) where: Base-Base interactions energy: -295.669 where: short stacking energy: -132.668 Base-Backbone interact. energy: -2.140 local terms energy: -151.490315 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -769.561640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.561640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.561640 (E_RNA) where: Base-Base interactions energy: -545.128 where: short stacking energy: -237.851 Base-Backbone interact. energy: -1.707 local terms energy: -222.727040 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -65.637 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: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -756.806136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.806136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.806136 (E_RNA) where: Base-Base interactions energy: -543.256 where: short stacking energy: -235.414 Base-Backbone interact. energy: -0.985 local terms energy: -212.565318 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -53.100 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -701.139115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.139115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.139115 (E_RNA) where: Base-Base interactions energy: -487.909 where: short stacking energy: -205.138 Base-Backbone interact. energy: -0.663 local terms energy: -212.566587 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -636.781390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.781390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.781390 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -193.179 Base-Backbone interact. energy: -0.686 local terms energy: -208.175613 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -51.734 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: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -617.379607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.379607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.379607 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -173.171 Base-Backbone interact. energy: -3.243 local terms energy: -169.738294 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -41.449 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -575.194241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194241 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.444 local terms energy: -185.160069 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -42.122 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: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -551.045912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.045912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.045912 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -161.863 Base-Backbone interact. energy: -1.073 local terms energy: -166.254622 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -541.135726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.135726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.135726 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.586 local terms energy: -153.037905 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -452.899758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.899758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.899758 (E_RNA) where: Base-Base interactions energy: -290.090 where: short stacking energy: -121.373 Base-Backbone interact. energy: -2.166 local terms energy: -160.643417 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -455.990186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.990186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.990186 (E_RNA) where: Base-Base interactions energy: -308.692 where: short stacking energy: -124.184 Base-Backbone interact. energy: -0.201 local terms energy: -147.097321 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -24.616 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -770.432919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.432919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.432919 (E_RNA) where: Base-Base interactions energy: -540.865 where: short stacking energy: -240.697 Base-Backbone interact. energy: -1.082 local terms energy: -228.486248 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -737.242113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.242113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.242113 (E_RNA) where: Base-Base interactions energy: -523.545 where: short stacking energy: -203.042 Base-Backbone interact. energy: -0.424 local terms energy: -213.272814 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -705.718443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.718443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.718443 (E_RNA) where: Base-Base interactions energy: -508.794 where: short stacking energy: -196.722 Base-Backbone interact. energy: 0.739 local terms energy: -197.664262 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -614.360189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.360189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.360189 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -197.023 Base-Backbone interact. energy: -0.502 local terms energy: -201.468918 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -628.508255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.508255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.508255 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -193.442 Base-Backbone interact. energy: -2.069 local terms energy: -187.366528 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -604.040471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.040471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.040471 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -173.066 Base-Backbone interact. energy: -1.486 local terms energy: -186.954972 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -568.650789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.650789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.650789 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -158.395 Base-Backbone interact. energy: -1.566 local terms energy: -180.413191 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -577.855669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855669 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -164.048 Base-Backbone interact. energy: 0.633 local terms energy: -177.502037 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -469.744830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.744830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.744830 (E_RNA) where: Base-Base interactions energy: -327.098 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.901 local terms energy: -141.745716 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -435.267467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.267467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.267467 (E_RNA) where: Base-Base interactions energy: -297.765 where: short stacking energy: -114.737 Base-Backbone interact. energy: -1.265 local terms energy: -136.237818 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -777.076572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.076572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.076572 (E_RNA) where: Base-Base interactions energy: -532.615 where: short stacking energy: -235.152 Base-Backbone interact. energy: -3.630 local terms energy: -240.831889 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -68.515 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -738.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.606846 (E_RNA) where: Base-Base interactions energy: -533.095 where: short stacking energy: -229.063 Base-Backbone interact. energy: -0.154 local terms energy: -205.358147 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -55.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -711.594430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.594430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.594430 (E_RNA) where: Base-Base interactions energy: -512.902 where: short stacking energy: -214.152 Base-Backbone interact. energy: -0.064 local terms energy: -198.628899 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -32.634 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -628.838134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.838134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.838134 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.533 local terms energy: -205.886263 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -55.212 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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -650.345327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.345327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.345327 (E_RNA) where: Base-Base interactions energy: -454.775 where: short stacking energy: -189.848 Base-Backbone interact. energy: -2.153 local terms energy: -193.417219 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -621.861783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.861783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.861783 (E_RNA) where: Base-Base interactions energy: -455.672 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.891 local terms energy: -165.299029 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -36.696 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -564.089488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089488 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -172.594 Base-Backbone interact. energy: -1.504 local terms energy: -170.300102 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -561.467332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.467332 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -158.997 Base-Backbone interact. energy: -1.249 local terms energy: -164.120816 where: bonds (distance) C4'-P energy: -32.360 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -473.271203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.271203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.271203 (E_RNA) where: Base-Base interactions energy: -329.887 where: short stacking energy: -152.396 Base-Backbone interact. energy: -1.964 local terms energy: -141.420514 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -450.559339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.559339 (E_RNA) where: Base-Base interactions energy: -317.513 where: short stacking energy: -131.435 Base-Backbone interact. energy: -1.601 local terms energy: -131.445631 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -786.526960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.526960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.526960 (E_RNA) where: Base-Base interactions energy: -553.284 where: short stacking energy: -242.134 Base-Backbone interact. energy: -1.802 local terms energy: -231.440188 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -67.835 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -708.449086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.449086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.449086 (E_RNA) where: Base-Base interactions energy: -480.748 where: short stacking energy: -199.917 Base-Backbone interact. energy: -0.182 local terms energy: -227.518662 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -734.066812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.066812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.066812 (E_RNA) where: Base-Base interactions energy: -526.991 where: short stacking energy: -218.731 Base-Backbone interact. energy: -0.377 local terms energy: -206.698144 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -53.239 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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -667.948337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.948337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.948337 (E_RNA) where: Base-Base interactions energy: -472.541 where: short stacking energy: -195.978 Base-Backbone interact. energy: -4.805 local terms energy: -190.602385 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -651.092267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.092267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.092267 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -190.950 Base-Backbone interact. energy: 0.047 local terms energy: -213.292835 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -627.232480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.232480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.232480 (E_RNA) where: Base-Base interactions energy: -468.264 where: short stacking energy: -187.502 Base-Backbone interact. energy: -2.128 local terms energy: -156.840217 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -568.980892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980892 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -170.842 Base-Backbone interact. energy: 0.923 local terms energy: -153.863190 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -543.357456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357456 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -155.107 Base-Backbone interact. energy: 3.819 local terms energy: -153.236650 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -24.950 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -466.173669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.173669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.173669 (E_RNA) where: Base-Base interactions energy: -309.872 where: short stacking energy: -139.129 Base-Backbone interact. energy: -1.816 local terms energy: -154.486011 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -27.229 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: 243 Temperature: 1.350000 Total energy: -464.814500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.814500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.814500 (E_RNA) where: Base-Base interactions energy: -303.046 where: short stacking energy: -126.394 Base-Backbone interact. energy: -1.431 local terms energy: -160.337541 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -773.297587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.297587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.297587 (E_RNA) where: Base-Base interactions energy: -543.026 where: short stacking energy: -247.111 Base-Backbone interact. energy: -2.205 local terms energy: -228.066063 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -68.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -742.200551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.200551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.200551 (E_RNA) where: Base-Base interactions energy: -527.336 where: short stacking energy: -222.308 Base-Backbone interact. energy: 1.487 local terms energy: -216.351385 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -727.073411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.073411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.073411 (E_RNA) where: Base-Base interactions energy: -521.266 where: short stacking energy: -213.961 Base-Backbone interact. energy: -0.586 local terms energy: -205.221610 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -662.991903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.991903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.991903 (E_RNA) where: Base-Base interactions energy: -471.922 where: short stacking energy: -188.199 Base-Backbone interact. energy: -1.013 local terms energy: -190.056523 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -27.529 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: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -636.573914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.573914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.573914 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -193.233 Base-Backbone interact. energy: 0.241 local terms energy: -211.719792 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -56.521 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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -626.549354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.549354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.549354 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -176.671 Base-Backbone interact. energy: 0.030 local terms energy: -197.060274 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -571.262688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262688 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -165.633 Base-Backbone interact. energy: -2.268 local terms energy: -168.741704 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -36.642 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -538.052551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.052551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.052551 (E_RNA) where: Base-Base interactions energy: -373.108 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.663 local terms energy: -164.281970 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -470.145348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.145348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.145348 (E_RNA) where: Base-Base interactions energy: -304.689 where: short stacking energy: -135.238 Base-Backbone interact. energy: 1.054 local terms energy: -166.510970 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -31.684 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: 244 Temperature: 1.350000 Total energy: -440.694163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.694163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.694163 (E_RNA) where: Base-Base interactions energy: -297.406 where: short stacking energy: -132.184 Base-Backbone interact. energy: -1.144 local terms energy: -142.144146 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -782.113401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.113401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.113401 (E_RNA) where: Base-Base interactions energy: -540.477 where: short stacking energy: -237.417 Base-Backbone interact. energy: -2.773 local terms energy: -238.863006 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -65.113 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -746.930655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.930655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.930655 (E_RNA) where: Base-Base interactions energy: -527.696 where: short stacking energy: -219.348 Base-Backbone interact. energy: -0.679 local terms energy: -218.556507 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -55.775 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -723.951440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.951440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.951440 (E_RNA) where: Base-Base interactions energy: -520.580 where: short stacking energy: -214.583 Base-Backbone interact. energy: -0.010 local terms energy: -203.362068 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -688.324509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.324509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.324509 (E_RNA) where: Base-Base interactions energy: -505.710 where: short stacking energy: -216.060 Base-Backbone interact. energy: -1.814 local terms energy: -180.800593 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -669.888509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.888509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.888509 (E_RNA) where: Base-Base interactions energy: -467.935 where: short stacking energy: -220.008 Base-Backbone interact. energy: -1.281 local terms energy: -200.671758 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -60.047 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -618.207259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.207259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.207259 (E_RNA) where: Base-Base interactions energy: -446.611 where: short stacking energy: -187.146 Base-Backbone interact. energy: -1.060 local terms energy: -170.535647 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -595.812342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812342 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -175.444 Base-Backbone interact. energy: -2.739 local terms energy: -178.809750 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -45.016 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -552.197510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.197510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.197510 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -159.605 Base-Backbone interact. energy: 6.092 local terms energy: -168.106290 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -471.385939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.385939 (E_RNA) where: Base-Base interactions energy: -308.378 where: short stacking energy: -129.700 Base-Backbone interact. energy: -1.616 local terms energy: -161.391613 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -28.740 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: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -434.276219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.276219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.276219 (E_RNA) where: Base-Base interactions energy: -288.273 where: short stacking energy: -125.394 Base-Backbone interact. energy: -1.159 local terms energy: -144.844305 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -28.366 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -775.916094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.916094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.916094 (E_RNA) where: Base-Base interactions energy: -536.486 where: short stacking energy: -242.383 Base-Backbone interact. energy: -2.308 local terms energy: -237.122286 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -733.424905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.424905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.424905 (E_RNA) where: Base-Base interactions energy: -525.658 where: short stacking energy: -216.142 Base-Backbone interact. energy: 0.642 local terms energy: -208.408469 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -720.740751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.740751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.740751 (E_RNA) where: Base-Base interactions energy: -520.399 where: short stacking energy: -216.727 Base-Backbone interact. energy: -0.301 local terms energy: -200.040264 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -56.501 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -687.341376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.341376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.341376 (E_RNA) where: Base-Base interactions energy: -477.786 where: short stacking energy: -199.061 Base-Backbone interact. energy: -4.414 local terms energy: -205.141837 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -687.707718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.707718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.707718 (E_RNA) where: Base-Base interactions energy: -468.777 where: short stacking energy: -204.935 Base-Backbone interact. energy: -0.677 local terms energy: -218.254141 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -60.934 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -604.341503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341503 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.046 local terms energy: -185.622562 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -587.953026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.953026 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -174.719 Base-Backbone interact. energy: -2.496 local terms energy: -159.895722 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -550.426739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.426739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.426739 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -153.088 Base-Backbone interact. energy: -2.016 local terms energy: -158.230711 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -497.008354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.008354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008354 (E_RNA) where: Base-Base interactions energy: -338.975 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.958 local terms energy: -157.075860 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.589 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -453.756795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.756795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.756795 (E_RNA) where: Base-Base interactions energy: -301.637 where: short stacking energy: -127.253 Base-Backbone interact. energy: 2.690 local terms energy: -154.809927 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -777.619248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.619248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.619248 (E_RNA) where: Base-Base interactions energy: -540.102 where: short stacking energy: -228.104 Base-Backbone interact. energy: -1.481 local terms energy: -236.036475 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -725.790616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.790616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.790616 (E_RNA) where: Base-Base interactions energy: -511.761 where: short stacking energy: -208.235 Base-Backbone interact. energy: 1.074 local terms energy: -215.103512 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -27.559 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -713.798557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.798557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.798557 (E_RNA) where: Base-Base interactions energy: -497.688 where: short stacking energy: -204.695 Base-Backbone interact. energy: -1.702 local terms energy: -214.408442 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -681.226413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.226413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.226413 (E_RNA) where: Base-Base interactions energy: -465.889 where: short stacking energy: -214.520 Base-Backbone interact. energy: 0.398 local terms energy: -215.734778 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -60.425 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -643.815872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.815872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.815872 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -183.598 Base-Backbone interact. energy: -1.760 local terms energy: -193.918798 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -597.149098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.149098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.149098 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -180.415 Base-Backbone interact. energy: 0.187 local terms energy: -181.970459 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -583.387530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387530 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -171.895 Base-Backbone interact. energy: -3.610 local terms energy: -179.256174 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -561.302912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302912 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.688 local terms energy: -162.146365 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -466.148224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.148224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.148224 (E_RNA) where: Base-Base interactions energy: -316.403 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.196 local terms energy: -149.549262 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -30.804 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: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -443.639330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.639330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.639330 (E_RNA) where: Base-Base interactions energy: -296.962 where: short stacking energy: -127.456 Base-Backbone interact. energy: -1.113 local terms energy: -145.564358 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -772.152974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.152974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.152974 (E_RNA) where: Base-Base interactions energy: -547.736 where: short stacking energy: -243.059 Base-Backbone interact. energy: -1.677 local terms energy: -222.739743 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -66.480 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: 248 Temperature: 0.950000 Total energy: -709.981727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.981727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.981727 (E_RNA) where: Base-Base interactions energy: -492.663 where: short stacking energy: -212.531 Base-Backbone interact. energy: -0.273 local terms energy: -217.046366 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -57.883 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: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -691.780794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.780794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.780794 (E_RNA) where: Base-Base interactions energy: -460.170 where: short stacking energy: -224.867 Base-Backbone interact. energy: -0.394 local terms energy: -231.216831 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -706.083610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.083610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.083610 (E_RNA) where: Base-Base interactions energy: -498.910 where: short stacking energy: -198.337 Base-Backbone interact. energy: 0.569 local terms energy: -207.742768 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -665.748187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.748187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.748187 (E_RNA) where: Base-Base interactions energy: -462.516 where: short stacking energy: -198.860 Base-Backbone interact. energy: -0.296 local terms energy: -202.936345 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -586.144397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144397 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.805 local terms energy: -184.877384 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -35.423 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -584.318820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.318820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.318820 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.734 local terms energy: -181.029956 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -553.979539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979539 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -153.153 Base-Backbone interact. energy: 0.435 local terms energy: -176.788307 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -473.171382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.171382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.171382 (E_RNA) where: Base-Base interactions energy: -308.974 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.093 local terms energy: -164.104171 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -468.966858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.966858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.966858 (E_RNA) where: Base-Base interactions energy: -330.437 where: short stacking energy: -131.095 Base-Backbone interact. energy: 0.346 local terms energy: -138.875244 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -20.586 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: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -769.340001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.340001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.340001 (E_RNA) where: Base-Base interactions energy: -544.402 where: short stacking energy: -241.907 Base-Backbone interact. energy: -1.010 local terms energy: -223.928104 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -717.958001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.958001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.958001 (E_RNA) where: Base-Base interactions energy: -502.921 where: short stacking energy: -214.730 Base-Backbone interact. energy: 0.837 local terms energy: -215.874095 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -56.301 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -706.880392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.880392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.880392 (E_RNA) where: Base-Base interactions energy: -482.708 where: short stacking energy: -233.327 Base-Backbone interact. energy: -0.435 local terms energy: -223.737555 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -707.327788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.327788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.327788 (E_RNA) where: Base-Base interactions energy: -497.098 where: short stacking energy: -200.629 Base-Backbone interact. energy: -1.097 local terms energy: -209.132880 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -671.454788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.454788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.454788 (E_RNA) where: Base-Base interactions energy: -477.310 where: short stacking energy: -191.262 Base-Backbone interact. energy: -1.655 local terms energy: -192.489711 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -606.150974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.150974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.150974 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -184.357 Base-Backbone interact. energy: 1.535 local terms energy: -193.043923 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -574.361397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361397 (E_RNA) where: Base-Base interactions energy: -398.022 where: short stacking energy: -159.556 Base-Backbone interact. energy: -1.305 local terms energy: -175.035048 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -40.338 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: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -542.636757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.636757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.636757 (E_RNA) where: Base-Base interactions energy: -368.525 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.608 local terms energy: -173.503025 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -452.508093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.508093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.508093 (E_RNA) where: Base-Base interactions energy: -311.794 where: short stacking energy: -135.234 Base-Backbone interact. energy: 5.907 local terms energy: -146.621077 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -453.523949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.523949 (E_RNA) where: Base-Base interactions energy: -300.799 where: short stacking energy: -133.209 Base-Backbone interact. energy: -1.169 local terms energy: -151.555804 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -785.137661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.137661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.137661 (E_RNA) where: Base-Base interactions energy: -564.779 where: short stacking energy: -250.579 Base-Backbone interact. energy: -1.453 local terms energy: -218.905683 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -718.134322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.134322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.134322 (E_RNA) where: Base-Base interactions energy: -513.785 where: short stacking energy: -216.380 Base-Backbone interact. energy: 0.225 local terms energy: -204.574589 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -726.500026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.500026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.500026 (E_RNA) where: Base-Base interactions energy: -514.416 where: short stacking energy: -202.703 Base-Backbone interact. energy: -1.276 local terms energy: -210.808069 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -56.185 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -696.037373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.037373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.037373 (E_RNA) where: Base-Base interactions energy: -465.903 where: short stacking energy: -213.700 Base-Backbone interact. energy: -0.852 local terms energy: -229.282620 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -63.103 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: 250 Temperature: 1.100000 Total energy: -606.000220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.000220 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -192.919 Base-Backbone interact. energy: -2.639 local terms energy: -178.232471 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -21.429 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -647.345548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.345548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.345548 (E_RNA) where: Base-Base interactions energy: -462.650 where: short stacking energy: -189.405 Base-Backbone interact. energy: -1.475 local terms energy: -183.219848 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -588.310035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.310035 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -183.078 Base-Backbone interact. energy: -1.492 local terms energy: -183.600063 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -41.205 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -533.300923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.300923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.300923 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -170.944 Base-Backbone interact. energy: 0.352 local terms energy: -143.939305 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -475.375331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.375331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.375331 (E_RNA) where: Base-Base interactions energy: -313.034 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.907 local terms energy: -161.435054 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -422.126483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.126483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.126483 (E_RNA) where: Base-Base interactions energy: -267.968 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.642 local terms energy: -153.516413 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -757.664147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.664147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.664147 (E_RNA) where: Base-Base interactions energy: -539.204 where: short stacking energy: -243.802 Base-Backbone interact. energy: -0.290 local terms energy: -218.170239 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -47.287 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -63.767 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: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -749.155750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.155750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.155750 (E_RNA) where: Base-Base interactions energy: -533.170 where: short stacking energy: -222.194 Base-Backbone interact. energy: -0.667 local terms energy: -215.318289 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -60.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -722.546872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.546872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.546872 (E_RNA) where: Base-Base interactions energy: -510.311 where: short stacking energy: -206.425 Base-Backbone interact. energy: -0.613 local terms energy: -211.622867 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -55.110 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -625.256235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.256235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.256235 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -191.547 Base-Backbone interact. energy: 1.477 local terms energy: -186.886350 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.253 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -661.158911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.158911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.158911 (E_RNA) where: Base-Base interactions energy: -464.227 where: short stacking energy: -206.419 Base-Backbone interact. energy: -0.435 local terms energy: -196.496863 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -55.996 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: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -620.491992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.491992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.491992 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.580 local terms energy: -174.740626 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -588.147253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147253 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -175.823 Base-Backbone interact. energy: 0.769 local terms energy: -169.659817 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -553.476872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476872 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -161.391 Base-Backbone interact. energy: 0.430 local terms energy: -165.514586 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -419.223981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.223981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.223981 (E_RNA) where: Base-Base interactions energy: -276.995 where: short stacking energy: -120.449 Base-Backbone interact. energy: 2.258 local terms energy: -144.486449 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -426.976861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.976861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.976861 (E_RNA) where: Base-Base interactions energy: -281.333 where: short stacking energy: -113.608 Base-Backbone interact. energy: 0.635 local terms energy: -146.279292 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -759.599830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.599830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.599830 (E_RNA) where: Base-Base interactions energy: -526.706 where: short stacking energy: -226.544 Base-Backbone interact. energy: -0.175 local terms energy: -232.718686 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -768.515334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.515334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.515334 (E_RNA) where: Base-Base interactions energy: -536.276 where: short stacking energy: -242.224 Base-Backbone interact. energy: -0.472 local terms energy: -231.767135 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -724.276530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.276530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.276530 (E_RNA) where: Base-Base interactions energy: -525.545 where: short stacking energy: -215.084 Base-Backbone interact. energy: 0.239 local terms energy: -198.970981 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -51.987 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -645.308846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.308846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.308846 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -209.229 Base-Backbone interact. energy: -3.318 local terms energy: -193.087200 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -669.616308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.616308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.616308 (E_RNA) where: Base-Base interactions energy: -457.099 where: short stacking energy: -211.549 Base-Backbone interact. energy: -0.607 local terms energy: -211.910199 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -59.519 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -595.435510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435510 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -169.361 Base-Backbone interact. energy: -1.423 local terms energy: -190.257729 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -41.359 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -595.111528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.111528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111528 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -177.079 Base-Backbone interact. energy: 2.521 local terms energy: -179.133536 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -41.422 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: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -549.635670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.635670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.635670 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -157.866 Base-Backbone interact. energy: 0.271 local terms energy: -160.172972 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -465.644837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.644837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.644837 (E_RNA) where: Base-Base interactions energy: -318.973 where: short stacking energy: -134.266 Base-Backbone interact. energy: -1.360 local terms energy: -145.312411 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -17.542 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -399.060694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.060694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.060694 (E_RNA) where: Base-Base interactions energy: -258.130 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.371 local terms energy: -140.559403 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -13.988 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -773.243783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.243783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.243783 (E_RNA) where: Base-Base interactions energy: -548.507 where: short stacking energy: -233.851 Base-Backbone interact. energy: -1.668 local terms energy: -223.068092 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -750.696024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.696024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.696024 (E_RNA) where: Base-Base interactions energy: -536.613 where: short stacking energy: -219.219 Base-Backbone interact. energy: -0.024 local terms energy: -214.058571 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -58.174 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: 253 Temperature: 1.000000 Total energy: -725.546050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.546050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.546050 (E_RNA) where: Base-Base interactions energy: -502.621 where: short stacking energy: -218.509 Base-Backbone interact. energy: 2.324 local terms energy: -225.249064 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -675.958403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.958403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.958403 (E_RNA) where: Base-Base interactions energy: -465.047 where: short stacking energy: -199.805 Base-Backbone interact. energy: -0.195 local terms energy: -210.716680 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -56.984 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: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -633.157106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.157106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.157106 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -200.594 Base-Backbone interact. energy: 1.061 local terms energy: -202.119838 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -596.640721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640721 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -189.814 Base-Backbone interact. energy: 2.019 local terms energy: -177.488410 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -572.169179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.169179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169179 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -154.589 Base-Backbone interact. energy: -2.232 local terms energy: -168.993985 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -552.298335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298335 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.416 local terms energy: -181.173200 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -38.247 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: 253 Temperature: 1.300000 Total energy: -458.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.919885 (E_RNA) where: Base-Base interactions energy: -305.724 where: short stacking energy: -132.330 Base-Backbone interact. energy: -1.209 local terms energy: -151.987078 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -24.816 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: 253 Temperature: 1.350000 Total energy: -350.106448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.106448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.106448 (E_RNA) where: Base-Base interactions energy: -226.798 where: short stacking energy: -92.373 Base-Backbone interact. energy: -1.518 local terms energy: -121.790515 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -12.804 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -756.051657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.051657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.051657 (E_RNA) where: Base-Base interactions energy: -529.993 where: short stacking energy: -221.043 Base-Backbone interact. energy: -0.298 local terms energy: -225.760079 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -66.787 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -757.868131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.868131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.868131 (E_RNA) where: Base-Base interactions energy: -529.670 where: short stacking energy: -227.475 Base-Backbone interact. energy: -0.280 local terms energy: -227.918305 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -720.689450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.689450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.689450 (E_RNA) where: Base-Base interactions energy: -510.544 where: short stacking energy: -211.494 Base-Backbone interact. energy: 0.133 local terms energy: -210.279283 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -59.410 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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -684.495615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.495615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.495615 (E_RNA) where: Base-Base interactions energy: -461.518 where: short stacking energy: -197.035 Base-Backbone interact. energy: -2.815 local terms energy: -220.162994 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -635.209315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.209315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.209315 (E_RNA) where: Base-Base interactions energy: -443.620 where: short stacking energy: -189.755 Base-Backbone interact. energy: 1.002 local terms energy: -192.591457 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -608.807145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.807145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.807145 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -187.450 Base-Backbone interact. energy: -1.458 local terms energy: -190.729447 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -571.139092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139092 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -149.632 Base-Backbone interact. energy: -1.986 local terms energy: -174.011941 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -36.027 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -570.653510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.653510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653510 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.799 local terms energy: -174.178792 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -460.993854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.993854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.993854 (E_RNA) where: Base-Base interactions energy: -301.492 where: short stacking energy: -140.720 Base-Backbone interact. energy: -1.213 local terms energy: -158.289337 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -20.735 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: 254 Temperature: 1.350000 Total energy: -378.228265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.228265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.228265 (E_RNA) where: Base-Base interactions energy: -240.322 where: short stacking energy: -111.977 Base-Backbone interact. energy: -2.059 local terms energy: -135.847210 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -772.260138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.260138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.260138 (E_RNA) where: Base-Base interactions energy: -536.065 where: short stacking energy: -227.198 Base-Backbone interact. energy: -0.168 local terms energy: -236.027501 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -764.434021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.434021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.434021 (E_RNA) where: Base-Base interactions energy: -526.665 where: short stacking energy: -224.608 Base-Backbone interact. energy: -1.557 local terms energy: -236.212573 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -63.729 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -727.778570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.778570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.778570 (E_RNA) where: Base-Base interactions energy: -514.008 where: short stacking energy: -221.182 Base-Backbone interact. energy: 1.674 local terms energy: -215.444555 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -34.141 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -685.447776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.447776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.447776 (E_RNA) where: Base-Base interactions energy: -480.099 where: short stacking energy: -209.930 Base-Backbone interact. energy: -1.283 local terms energy: -204.065796 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -25.913 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -624.298498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.298498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.298498 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -179.859 Base-Backbone interact. energy: -2.743 local terms energy: -194.264399 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -581.650740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.650740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650740 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.501 local terms energy: -182.987362 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -38.158 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -585.898248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.898248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.898248 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -181.042 Base-Backbone interact. energy: -0.472 local terms energy: -168.283819 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -42.335 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -562.004443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004443 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -153.960 Base-Backbone interact. energy: -2.036 local terms energy: -179.516950 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -35.869 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: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -482.610415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.610415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.610415 (E_RNA) where: Base-Base interactions energy: -324.695 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.264 local terms energy: -157.651223 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -367.097815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.097815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.097815 (E_RNA) where: Base-Base interactions energy: -221.371 where: short stacking energy: -103.519 Base-Backbone interact. energy: 0.160 local terms energy: -145.887068 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -770.196090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.196090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.196090 (E_RNA) where: Base-Base interactions energy: -542.570 where: short stacking energy: -240.690 Base-Backbone interact. energy: -1.173 local terms energy: -226.453567 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -32.815 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -749.934169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.934169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.934169 (E_RNA) where: Base-Base interactions energy: -519.950 where: short stacking energy: -221.358 Base-Backbone interact. energy: -1.987 local terms energy: -227.996352 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -60.839 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -715.674180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.674180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.674180 (E_RNA) where: Base-Base interactions energy: -494.967 where: short stacking energy: -208.434 Base-Backbone interact. energy: 0.062 local terms energy: -220.768840 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -703.912119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.912119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.912119 (E_RNA) where: Base-Base interactions energy: -491.214 where: short stacking energy: -216.450 Base-Backbone interact. energy: -1.326 local terms energy: -211.372740 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -57.107 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -628.470558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.470558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.470558 (E_RNA) where: Base-Base interactions energy: -430.592 where: short stacking energy: -191.484 Base-Backbone interact. energy: -0.710 local terms energy: -197.169112 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -53.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -606.784483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.784483 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -178.467 Base-Backbone interact. energy: 2.278 local terms energy: -196.376900 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -587.942759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942759 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -179.471 Base-Backbone interact. energy: 0.438 local terms energy: -173.726051 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -569.640659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.640659 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.194 local terms energy: -174.360968 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -39.814 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: 256 Temperature: 1.300000 Total energy: -481.913210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.913210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.913210 (E_RNA) where: Base-Base interactions energy: -305.989 where: short stacking energy: -135.479 Base-Backbone interact. energy: -0.680 local terms energy: -175.244512 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -413.166873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.166873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.166873 (E_RNA) where: Base-Base interactions energy: -283.496 where: short stacking energy: -113.632 Base-Backbone interact. energy: -1.037 local terms energy: -128.634192 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -776.186928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.186928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.186928 (E_RNA) where: Base-Base interactions energy: -548.652 where: short stacking energy: -231.599 Base-Backbone interact. energy: -0.372 local terms energy: -227.162864 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -66.094 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -732.857546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.857546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.857546 (E_RNA) where: Base-Base interactions energy: -501.977 where: short stacking energy: -214.323 Base-Backbone interact. energy: 0.271 local terms energy: -231.151355 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -743.212576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.212576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.212576 (E_RNA) where: Base-Base interactions energy: -524.260 where: short stacking energy: -214.061 Base-Backbone interact. energy: -0.434 local terms energy: -218.518134 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -57.539 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: 257 Temperature: 1.050000 Total energy: -670.768754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.768754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.768754 (E_RNA) where: Base-Base interactions energy: -465.102 where: short stacking energy: -199.942 Base-Backbone interact. energy: -0.876 local terms energy: -204.790011 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -55.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -617.802433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.802433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.802433 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -168.019 Base-Backbone interact. energy: -1.085 local terms energy: -188.273550 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -606.100288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.100288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100288 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.015 local terms energy: -159.134886 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -36.421 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -584.928501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928501 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -171.994 Base-Backbone interact. energy: 0.463 local terms energy: -186.962953 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -554.783091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.783091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.783091 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.731 local terms energy: -157.518169 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -28.093 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -469.998638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.998638 (E_RNA) where: Base-Base interactions energy: -304.202 where: short stacking energy: -139.498 Base-Backbone interact. energy: 0.792 local terms energy: -166.588710 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -31.795 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: 257 Temperature: 1.350000 Total energy: -407.600617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.600617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.600617 (E_RNA) where: Base-Base interactions energy: -275.109 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.110 local terms energy: -132.382429 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -16.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -752.866219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.866219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.866219 (E_RNA) where: Base-Base interactions energy: -520.797 where: short stacking energy: -219.224 Base-Backbone interact. energy: -0.263 local terms energy: -231.806274 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -749.354861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.354861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.354861 (E_RNA) where: Base-Base interactions energy: -530.998 where: short stacking energy: -232.259 Base-Backbone interact. energy: -1.451 local terms energy: -216.904975 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -32.842 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -731.881593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.881593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.881593 (E_RNA) where: Base-Base interactions energy: -523.009 where: short stacking energy: -215.486 Base-Backbone interact. energy: 0.838 local terms energy: -209.710182 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -676.495831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.495831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.495831 (E_RNA) where: Base-Base interactions energy: -469.529 where: short stacking energy: -207.219 Base-Backbone interact. energy: -0.545 local terms energy: -206.422368 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -622.286965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.286965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.286965 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -188.320 Base-Backbone interact. energy: -0.309 local terms energy: -205.909502 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -595.665953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.665953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665953 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -177.168 Base-Backbone interact. energy: 0.271 local terms energy: -171.785661 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -44.483 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: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -539.045015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.045015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.045015 (E_RNA) where: Base-Base interactions energy: -371.792 where: short stacking energy: -157.498 Base-Backbone interact. energy: -1.774 local terms energy: -165.478996 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -25.547 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -566.833868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.833868 (E_RNA) where: Base-Base interactions energy: -392.139 where: short stacking energy: -154.560 Base-Backbone interact. energy: -1.416 local terms energy: -173.278758 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -461.169953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.169953 (E_RNA) where: Base-Base interactions energy: -293.937 where: short stacking energy: -122.134 Base-Backbone interact. energy: 2.337 local terms energy: -169.570253 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -19.141 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: 258 Temperature: 1.350000 Total energy: -413.900493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.900493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.900493 (E_RNA) where: Base-Base interactions energy: -267.794 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.786 local terms energy: -145.321284 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -744.097091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.097091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.097091 (E_RNA) where: Base-Base interactions energy: -523.481 where: short stacking energy: -224.588 Base-Backbone interact. energy: 0.061 local terms energy: -220.676827 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -751.338446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.338446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.338446 (E_RNA) where: Base-Base interactions energy: -524.743 where: short stacking energy: -227.887 Base-Backbone interact. energy: -0.753 local terms energy: -225.841700 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -741.212943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.212943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.212943 (E_RNA) where: Base-Base interactions energy: -524.422 where: short stacking energy: -224.873 Base-Backbone interact. energy: 1.751 local terms energy: -218.541546 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -55.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -679.365429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.365429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.365429 (E_RNA) where: Base-Base interactions energy: -464.085 where: short stacking energy: -217.359 Base-Backbone interact. energy: -0.586 local terms energy: -214.695196 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -619.864876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.864876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.864876 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -188.332 Base-Backbone interact. energy: -1.660 local terms energy: -191.991017 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -27.104 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -582.604401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604401 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -180.393 Base-Backbone interact. energy: 0.367 local terms energy: -168.217289 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -584.260268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.260268 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -184.084 Base-Backbone interact. energy: 1.933 local terms energy: -171.973864 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -43.001 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -493.152525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.152525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152525 (E_RNA) where: Base-Base interactions energy: -331.195 where: short stacking energy: -133.526 Base-Backbone interact. energy: -1.167 local terms energy: -160.790795 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -566.552824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552824 (E_RNA) where: Base-Base interactions energy: -390.325 where: short stacking energy: -160.453 Base-Backbone interact. energy: 0.603 local terms energy: -176.830742 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -388.005035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.005035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.005035 (E_RNA) where: Base-Base interactions energy: -259.044 where: short stacking energy: -97.128 Base-Backbone interact. energy: 0.722 local terms energy: -129.683140 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -771.819631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.819631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.819631 (E_RNA) where: Base-Base interactions energy: -546.452 where: short stacking energy: -230.503 Base-Backbone interact. energy: -1.071 local terms energy: -224.296861 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -59.233 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -714.371458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.371458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.371458 (E_RNA) where: Base-Base interactions energy: -514.410 where: short stacking energy: -223.350 Base-Backbone interact. energy: 0.159 local terms energy: -200.120279 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -732.915908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.915908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.915908 (E_RNA) where: Base-Base interactions energy: -509.517 where: short stacking energy: -220.054 Base-Backbone interact. energy: -2.121 local terms energy: -221.278184 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -688.172549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.172549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.172549 (E_RNA) where: Base-Base interactions energy: -483.480 where: short stacking energy: -224.966 Base-Backbone interact. energy: 0.480 local terms energy: -205.172859 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -27.670 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -594.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726264 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -180.711 Base-Backbone interact. energy: -0.306 local terms energy: -179.227314 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -39.044 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: 260 Temperature: 1.150000 Total energy: -604.341106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.341106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341106 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -185.420 Base-Backbone interact. energy: 0.280 local terms energy: -181.855011 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -577.050710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050710 (E_RNA) where: Base-Base interactions energy: -400.488 where: short stacking energy: -165.586 Base-Backbone interact. energy: 2.096 local terms energy: -178.658404 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -39.688 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: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -492.262931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.262931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262931 (E_RNA) where: Base-Base interactions energy: -327.359 where: short stacking energy: -152.323 Base-Backbone interact. energy: -1.652 local terms energy: -163.252124 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -545.324962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.324962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.324962 (E_RNA) where: Base-Base interactions energy: -375.410 where: short stacking energy: -153.779 Base-Backbone interact. energy: 1.219 local terms energy: -171.133768 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -340.786734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.786734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.786734 (E_RNA) where: Base-Base interactions energy: -201.768 where: short stacking energy: -91.227 Base-Backbone interact. energy: -1.121 local terms energy: -137.898377 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -771.793955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.793955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.793955 (E_RNA) where: Base-Base interactions energy: -535.486 where: short stacking energy: -248.291 Base-Backbone interact. energy: -1.724 local terms energy: -234.584338 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -32.705 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: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -726.061849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.061849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.061849 (E_RNA) where: Base-Base interactions energy: -513.208 where: short stacking energy: -222.430 Base-Backbone interact. energy: 4.585 local terms energy: -217.438873 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -721.434001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.434001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.434001 (E_RNA) where: Base-Base interactions energy: -515.229 where: short stacking energy: -225.978 Base-Backbone interact. energy: -0.603 local terms energy: -205.602786 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -57.200 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: 261 Temperature: 1.050000 Total energy: -691.600840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.600840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.600840 (E_RNA) where: Base-Base interactions energy: -474.275 where: short stacking energy: -208.808 Base-Backbone interact. energy: -0.881 local terms energy: -216.444982 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -588.603797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.603797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603797 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -180.298 Base-Backbone interact. energy: -0.855 local terms energy: -180.724078 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -625.930437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.930437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.930437 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -183.126 Base-Backbone interact. energy: -1.557 local terms energy: -183.352157 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.117 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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -595.019764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019764 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -178.032 Base-Backbone interact. energy: 0.351 local terms energy: -191.421592 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -570.061466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061466 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -155.212 Base-Backbone interact. energy: -2.241 local terms energy: -167.681211 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -499.683165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.683165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.683165 (E_RNA) where: Base-Base interactions energy: -345.778 where: short stacking energy: -145.392 Base-Backbone interact. energy: -1.106 local terms energy: -152.798911 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -340.001074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.001074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.001074 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -100.259 Base-Backbone interact. energy: 0.005 local terms energy: -129.750933 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -737.814906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.814906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.814906 (E_RNA) where: Base-Base interactions energy: -518.632 where: short stacking energy: -220.837 Base-Backbone interact. energy: -0.245 local terms energy: -218.937809 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -57.294 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -766.659651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.659651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.659651 (E_RNA) where: Base-Base interactions energy: -542.182 where: short stacking energy: -239.072 Base-Backbone interact. energy: -1.099 local terms energy: -223.379235 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -713.415609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.415609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.415609 (E_RNA) where: Base-Base interactions energy: -510.892 where: short stacking energy: -219.972 Base-Backbone interact. energy: -1.029 local terms energy: -201.495131 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -688.382906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.382906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.382906 (E_RNA) where: Base-Base interactions energy: -470.315 where: short stacking energy: -209.219 Base-Backbone interact. energy: 0.341 local terms energy: -218.408755 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -69.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -650.155804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.155804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.155804 (E_RNA) where: Base-Base interactions energy: -463.664 where: short stacking energy: -196.486 Base-Backbone interact. energy: -1.851 local terms energy: -184.641161 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -45.333 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: 262 Temperature: 1.150000 Total energy: -573.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228247 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -176.974 Base-Backbone interact. energy: -0.850 local terms energy: -173.725843 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -568.390342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.390342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390342 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.160 local terms energy: -180.030935 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -39.866 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: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -567.721809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721809 (E_RNA) where: Base-Base interactions energy: -398.861 where: short stacking energy: -173.460 Base-Backbone interact. energy: -1.286 local terms energy: -167.575216 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -35.006 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: 262 Temperature: 1.300000 Total energy: -505.267801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.267801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.267801 (E_RNA) where: Base-Base interactions energy: -344.991 where: short stacking energy: -145.535 Base-Backbone interact. energy: 0.121 local terms energy: -160.397643 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -36.851 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: 262 Temperature: 1.350000 Total energy: -332.977886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.977886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.977886 (E_RNA) where: Base-Base interactions energy: -197.455 where: short stacking energy: -87.088 Base-Backbone interact. energy: 2.259 local terms energy: -137.781863 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -725.843696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.843696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.843696 (E_RNA) where: Base-Base interactions energy: -505.784 where: short stacking energy: -206.430 Base-Backbone interact. energy: -0.061 local terms energy: -219.998004 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -755.878742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.878742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.878742 (E_RNA) where: Base-Base interactions energy: -536.123 where: short stacking energy: -233.966 Base-Backbone interact. energy: -0.037 local terms energy: -219.719272 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -65.581 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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -721.064707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.064707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.064707 (E_RNA) where: Base-Base interactions energy: -498.768 where: short stacking energy: -218.449 Base-Backbone interact. energy: -1.479 local terms energy: -220.817173 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -677.363481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.363481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.363481 (E_RNA) where: Base-Base interactions energy: -465.302 where: short stacking energy: -206.901 Base-Backbone interact. energy: 0.548 local terms energy: -212.609439 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -657.405970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.405970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.405970 (E_RNA) where: Base-Base interactions energy: -471.838 where: short stacking energy: -183.661 Base-Backbone interact. energy: -0.360 local terms energy: -185.207877 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -46.302 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -589.706819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706819 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -171.272 Base-Backbone interact. energy: 2.037 local terms energy: -181.901551 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -542.564628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.564628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.564628 (E_RNA) where: Base-Base interactions energy: -375.888 where: short stacking energy: -152.029 Base-Backbone interact. energy: -1.916 local terms energy: -164.760510 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -483.498239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.498239 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -135.045 Base-Backbone interact. energy: -1.410 local terms energy: -140.279787 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -544.507962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.507962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.507962 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -154.930 Base-Backbone interact. energy: -1.361 local terms energy: -167.773933 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -352.077523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.077523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.077523 (E_RNA) where: Base-Base interactions energy: -202.804 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.065 local terms energy: -149.208667 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -754.614024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.614024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.614024 (E_RNA) where: Base-Base interactions energy: -531.430 where: short stacking energy: -223.369 Base-Backbone interact. energy: -2.015 local terms energy: -221.168890 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -59.935 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -716.109085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.109085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.109085 (E_RNA) where: Base-Base interactions energy: -508.158 where: short stacking energy: -223.467 Base-Backbone interact. energy: -0.113 local terms energy: -207.838930 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -720.575322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.575322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.575322 (E_RNA) where: Base-Base interactions energy: -508.297 where: short stacking energy: -234.686 Base-Backbone interact. energy: -0.445 local terms energy: -211.833855 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -32.366 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: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -685.855610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.855610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.855610 (E_RNA) where: Base-Base interactions energy: -457.546 where: short stacking energy: -200.894 Base-Backbone interact. energy: -0.147 local terms energy: -228.162466 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -59.130 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -645.178604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.178604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.178604 (E_RNA) where: Base-Base interactions energy: -455.253 where: short stacking energy: -177.285 Base-Backbone interact. energy: 0.376 local terms energy: -190.302385 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -629.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.940058 (E_RNA) where: Base-Base interactions energy: -441.830 where: short stacking energy: -182.297 Base-Backbone interact. energy: 2.634 local terms energy: -190.743942 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -542.524931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.524931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.524931 (E_RNA) where: Base-Base interactions energy: -363.548 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.319 local terms energy: -178.658165 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -490.571914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.571914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.571914 (E_RNA) where: Base-Base interactions energy: -329.190 where: short stacking energy: -138.138 Base-Backbone interact. energy: -1.516 local terms energy: -159.866442 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -547.688619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688619 (E_RNA) where: Base-Base interactions energy: -378.065 where: short stacking energy: -148.710 Base-Backbone interact. energy: -1.523 local terms energy: -168.100198 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -345.575720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.575720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.575720 (E_RNA) where: Base-Base interactions energy: -205.750 where: short stacking energy: -96.253 Base-Backbone interact. energy: -1.040 local terms energy: -138.786359 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -11.800 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -772.489618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.489618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.489618 (E_RNA) where: Base-Base interactions energy: -539.018 where: short stacking energy: -241.204 Base-Backbone interact. energy: -0.589 local terms energy: -232.882599 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -723.000295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.000295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.000295 (E_RNA) where: Base-Base interactions energy: -509.962 where: short stacking energy: -220.925 Base-Backbone interact. energy: -0.741 local terms energy: -212.297272 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -697.425820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.425820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.425820 (E_RNA) where: Base-Base interactions energy: -479.469 where: short stacking energy: -202.273 Base-Backbone interact. energy: -0.825 local terms energy: -217.132474 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -671.610678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.610678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.610678 (E_RNA) where: Base-Base interactions energy: -465.150 where: short stacking energy: -205.790 Base-Backbone interact. energy: -0.954 local terms energy: -205.506849 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -58.219 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: 265 Temperature: 1.100000 Total energy: -635.191526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.191526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.191526 (E_RNA) where: Base-Base interactions energy: -448.057 where: short stacking energy: -177.864 Base-Backbone interact. energy: -0.207 local terms energy: -186.927151 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -607.528316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.528316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528316 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -193.280 Base-Backbone interact. energy: 0.815 local terms energy: -170.856393 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -551.779831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.779831 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.660 local terms energy: -170.811356 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -593.483320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.483320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483320 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -177.492 Base-Backbone interact. energy: 0.041 local terms energy: -180.804401 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -465.284595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.284595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.284595 (E_RNA) where: Base-Base interactions energy: -312.878 where: short stacking energy: -133.635 Base-Backbone interact. energy: -1.322 local terms energy: -151.085042 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -353.150369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.150369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.150369 (E_RNA) where: Base-Base interactions energy: -215.395 where: short stacking energy: -117.394 Base-Backbone interact. energy: -1.568 local terms energy: -136.187443 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -16.911 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -791.297339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.297339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.297339 (E_RNA) where: Base-Base interactions energy: -560.465 where: short stacking energy: -245.148 Base-Backbone interact. energy: -0.873 local terms energy: -229.959337 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -739.990327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.990327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.990327 (E_RNA) where: Base-Base interactions energy: -518.009 where: short stacking energy: -212.267 Base-Backbone interact. energy: -1.853 local terms energy: -220.128046 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -56.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -687.897691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.897691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.897691 (E_RNA) where: Base-Base interactions energy: -470.603 where: short stacking energy: -211.114 Base-Backbone interact. energy: -0.668 local terms energy: -216.626920 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -56.916 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: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -685.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.884505 (E_RNA) where: Base-Base interactions energy: -484.819 where: short stacking energy: -199.235 Base-Backbone interact. energy: 0.582 local terms energy: -201.647319 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -671.170731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.170731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.170731 (E_RNA) where: Base-Base interactions energy: -456.082 where: short stacking energy: -193.525 Base-Backbone interact. energy: -2.715 local terms energy: -212.373572 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -604.733466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.733466 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -181.144 Base-Backbone interact. energy: 0.824 local terms energy: -185.070423 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -561.541933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.541933 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.757 local terms energy: -168.417070 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -30.501 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -577.357842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.357842 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -168.813 Base-Backbone interact. energy: -2.145 local terms energy: -180.141006 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -37.901 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: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -481.186799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.186799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.186799 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -128.299 Base-Backbone interact. energy: -3.177 local terms energy: -163.479349 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -381.745917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.745917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.745917 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -107.004 Base-Backbone interact. energy: -2.225 local terms energy: -145.900680 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -21.781 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: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -771.680658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.680658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.680658 (E_RNA) where: Base-Base interactions energy: -546.601 where: short stacking energy: -247.577 Base-Backbone interact. energy: -0.599 local terms energy: -224.480711 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -737.282503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.282503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.282503 (E_RNA) where: Base-Base interactions energy: -527.937 where: short stacking energy: -216.188 Base-Backbone interact. energy: -0.381 local terms energy: -208.964161 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -683.352756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.352756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.352756 (E_RNA) where: Base-Base interactions energy: -463.095 where: short stacking energy: -196.758 Base-Backbone interact. energy: -0.357 local terms energy: -219.901137 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -676.603576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.603576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.603576 (E_RNA) where: Base-Base interactions energy: -467.605 where: short stacking energy: -201.738 Base-Backbone interact. energy: -0.773 local terms energy: -208.224964 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -50.445 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: 267 Temperature: 1.100000 Total energy: -635.138549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.138549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.138549 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -178.981 Base-Backbone interact. energy: -1.322 local terms energy: -193.353524 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -613.394311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.394311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.394311 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -181.701 Base-Backbone interact. energy: -1.905 local terms energy: -190.203625 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -606.096669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.096669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.096669 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -170.905 Base-Backbone interact. energy: -1.646 local terms energy: -169.795489 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -585.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919720 (E_RNA) where: Base-Base interactions energy: -401.849 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.647 local terms energy: -183.424070 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -473.794586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.794586 (E_RNA) where: Base-Base interactions energy: -325.093 where: short stacking energy: -162.114 Base-Backbone interact. energy: 0.539 local terms energy: -149.240693 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -350.168365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.168365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.168365 (E_RNA) where: Base-Base interactions energy: -212.062 where: short stacking energy: -102.338 Base-Backbone interact. energy: -0.674 local terms energy: -137.432535 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -785.337529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.337529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.337529 (E_RNA) where: Base-Base interactions energy: -547.197 where: short stacking energy: -241.743 Base-Backbone interact. energy: -1.532 local terms energy: -236.608967 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -737.402400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.402400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.402400 (E_RNA) where: Base-Base interactions energy: -536.664 where: short stacking energy: -216.626 Base-Backbone interact. energy: -0.768 local terms energy: -199.969956 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -685.531781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.531781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.531781 (E_RNA) where: Base-Base interactions energy: -469.027 where: short stacking energy: -206.491 Base-Backbone interact. energy: -0.472 local terms energy: -216.032298 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -693.129662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.129662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.129662 (E_RNA) where: Base-Base interactions energy: -491.767 where: short stacking energy: -209.693 Base-Backbone interact. energy: 1.196 local terms energy: -202.559111 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -591.818961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.818961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.818961 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.151 local terms energy: -175.963687 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -596.061471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061471 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.674 local terms energy: -179.366294 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -45.408 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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -595.504240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.504240 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -175.901 Base-Backbone interact. energy: -1.225 local terms energy: -171.684087 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -578.338556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338556 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -170.428 Base-Backbone interact. energy: 1.912 local terms energy: -164.756206 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -36.943 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: 268 Temperature: 1.300000 Total energy: -462.655033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.655033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.655033 (E_RNA) where: Base-Base interactions energy: -323.425 where: short stacking energy: -135.543 Base-Backbone interact. energy: -1.221 local terms energy: -138.008568 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -321.548937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.548937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.548937 (E_RNA) where: Base-Base interactions energy: -201.863 where: short stacking energy: -94.605 Base-Backbone interact. energy: -1.716 local terms energy: -117.970158 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -773.346961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.346961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.346961 (E_RNA) where: Base-Base interactions energy: -545.470 where: short stacking energy: -241.643 Base-Backbone interact. energy: -0.388 local terms energy: -227.489933 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -756.711420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.711420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.711420 (E_RNA) where: Base-Base interactions energy: -527.453 where: short stacking energy: -225.705 Base-Backbone interact. energy: -1.180 local terms energy: -228.078636 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -60.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -686.437230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.437230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.437230 (E_RNA) where: Base-Base interactions energy: -475.709 where: short stacking energy: -202.917 Base-Backbone interact. energy: -0.255 local terms energy: -210.473766 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -57.723 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -695.654756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.654756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.654756 (E_RNA) where: Base-Base interactions energy: -483.881 where: short stacking energy: -186.526 Base-Backbone interact. energy: -1.215 local terms energy: -210.559222 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -626.489284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.489284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.489284 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -181.776 Base-Backbone interact. energy: -0.771 local terms energy: -208.106273 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -625.935119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.935119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.935119 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -185.427 Base-Backbone interact. energy: -3.993 local terms energy: -183.148248 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.878 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -565.404853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404853 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -144.570 Base-Backbone interact. energy: -1.192 local terms energy: -175.334267 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -35.340 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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -574.317036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317036 (E_RNA) where: Base-Base interactions energy: -410.144 where: short stacking energy: -166.349 Base-Backbone interact. energy: 0.441 local terms energy: -164.614550 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -488.325956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.325956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.325956 (E_RNA) where: Base-Base interactions energy: -339.042 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.781 local terms energy: -148.503050 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -360.529626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.529626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.529626 (E_RNA) where: Base-Base interactions energy: -217.306 where: short stacking energy: -106.320 Base-Backbone interact. energy: -0.751 local terms energy: -142.472599 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -771.152244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.152244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.152244 (E_RNA) where: Base-Base interactions energy: -542.592 where: short stacking energy: -240.295 Base-Backbone interact. energy: -1.064 local terms energy: -227.496096 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -63.921 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -742.538355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.538355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.538355 (E_RNA) where: Base-Base interactions energy: -531.735 where: short stacking energy: -216.518 Base-Backbone interact. energy: -0.000 local terms energy: -210.802884 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -700.250159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.250159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.250159 (E_RNA) where: Base-Base interactions energy: -484.070 where: short stacking energy: -209.221 Base-Backbone interact. energy: 0.034 local terms energy: -216.214653 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -63.033 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: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -683.103156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.103156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.103156 (E_RNA) where: Base-Base interactions energy: -483.283 where: short stacking energy: -199.571 Base-Backbone interact. energy: -1.196 local terms energy: -198.623837 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -54.813 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: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -637.983300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.983300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.983300 (E_RNA) where: Base-Base interactions energy: -450.774 where: short stacking energy: -185.643 Base-Backbone interact. energy: -0.693 local terms energy: -186.515792 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -45.463 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -635.263740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.263740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.263740 (E_RNA) where: Base-Base interactions energy: -445.862 where: short stacking energy: -189.510 Base-Backbone interact. energy: -2.834 local terms energy: -186.567284 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -44.050 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -607.458495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.458495 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -177.854 Base-Backbone interact. energy: 1.006 local terms energy: -184.073773 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -528.991470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.991470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.991470 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -149.281 Base-Backbone interact. energy: 1.734 local terms energy: -149.527189 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -516.355924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.355924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.355924 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -150.671 Base-Backbone interact. energy: 1.766 local terms energy: -154.462868 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -349.759684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.759684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.759684 (E_RNA) where: Base-Base interactions energy: -227.804 where: short stacking energy: -106.160 Base-Backbone interact. energy: -0.985 local terms energy: -120.971142 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -777.747888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.747888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.747888 (E_RNA) where: Base-Base interactions energy: -551.623 where: short stacking energy: -240.244 Base-Backbone interact. energy: -1.469 local terms energy: -224.655949 where: bonds (distance) C4'-P energy: -41.691 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -25.544 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -738.040153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.040153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.040153 (E_RNA) where: Base-Base interactions energy: -523.324 where: short stacking energy: -219.185 Base-Backbone interact. energy: -1.185 local terms energy: -213.531319 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -57.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -688.432701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.432701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.432701 (E_RNA) where: Base-Base interactions energy: -463.317 where: short stacking energy: -212.400 Base-Backbone interact. energy: -1.124 local terms energy: -223.991425 where: bonds (distance) C4'-P energy: -37.312 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -57.481 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -723.768284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.768284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.768284 (E_RNA) where: Base-Base interactions energy: -515.530 where: short stacking energy: -224.048 Base-Backbone interact. energy: 0.455 local terms energy: -208.693001 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -615.081210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.081210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.081210 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.511 local terms energy: -189.758120 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -646.635437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.635437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.635437 (E_RNA) where: Base-Base interactions energy: -440.931 where: short stacking energy: -182.345 Base-Backbone interact. energy: -0.471 local terms energy: -205.234211 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -47.527 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -604.817882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.817882 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -181.901 Base-Backbone interact. energy: -2.774 local terms energy: -181.366839 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -37.121 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: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -521.582080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.582080 (E_RNA) where: Base-Base interactions energy: -352.040 where: short stacking energy: -155.017 Base-Backbone interact. energy: 1.727 local terms energy: -171.269060 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -36.384 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -527.824726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824726 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.894 local terms energy: -148.585906 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -374.492605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.492605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.492605 (E_RNA) where: Base-Base interactions energy: -233.029 where: short stacking energy: -125.149 Base-Backbone interact. energy: 1.045 local terms energy: -142.508324 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -24.517 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: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -761.397922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.397922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.397922 (E_RNA) where: Base-Base interactions energy: -542.261 where: short stacking energy: -228.961 Base-Backbone interact. energy: -2.187 local terms energy: -216.950133 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -61.195 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -740.307243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.307243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.307243 (E_RNA) where: Base-Base interactions energy: -527.170 where: short stacking energy: -217.091 Base-Backbone interact. energy: -0.241 local terms energy: -212.897035 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -710.026482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.026482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.026482 (E_RNA) where: Base-Base interactions energy: -501.289 where: short stacking energy: -203.242 Base-Backbone interact. energy: -0.890 local terms energy: -207.847534 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -51.553 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: 272 Temperature: 1.050000 Total energy: -694.321076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.321076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.321076 (E_RNA) where: Base-Base interactions energy: -484.071 where: short stacking energy: -215.511 Base-Backbone interact. energy: 0.208 local terms energy: -210.457788 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -609.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588874 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -179.476 Base-Backbone interact. energy: -1.356 local terms energy: -179.521227 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -637.215713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.215713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.215713 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -171.745 Base-Backbone interact. energy: -3.070 local terms energy: -192.401814 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -597.694291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694291 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -156.784 Base-Backbone interact. energy: 0.682 local terms energy: -196.434828 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -41.632 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -487.383720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.383720 (E_RNA) where: Base-Base interactions energy: -313.668 where: short stacking energy: -139.346 Base-Backbone interact. energy: -0.292 local terms energy: -173.423909 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -528.804204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.804204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.804204 (E_RNA) where: Base-Base interactions energy: -366.830 where: short stacking energy: -151.843 Base-Backbone interact. energy: 1.308 local terms energy: -163.282254 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -36.071 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: 272 Temperature: 1.350000 Total energy: -369.233122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.233122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.233122 (E_RNA) where: Base-Base interactions energy: -242.567 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.745 local terms energy: -125.921065 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -770.830123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.830123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.830123 (E_RNA) where: Base-Base interactions energy: -544.083 where: short stacking energy: -239.776 Base-Backbone interact. energy: -0.794 local terms energy: -225.953618 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -44.628 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -62.936 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: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -730.484838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.484838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.484838 (E_RNA) where: Base-Base interactions energy: -519.392 where: short stacking energy: -216.210 Base-Backbone interact. energy: -0.488 local terms energy: -210.604444 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -719.518653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.518653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.518653 (E_RNA) where: Base-Base interactions energy: -495.915 where: short stacking energy: -207.541 Base-Backbone interact. energy: 1.587 local terms energy: -225.191400 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -699.200766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.200766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.200766 (E_RNA) where: Base-Base interactions energy: -495.888 where: short stacking energy: -222.444 Base-Backbone interact. energy: -0.014 local terms energy: -203.299212 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -57.814 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -618.042496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.042496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.042496 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -179.141 Base-Backbone interact. energy: -0.978 local terms energy: -185.763462 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -25.401 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -643.193761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.193761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.193761 (E_RNA) where: Base-Base interactions energy: -462.852 where: short stacking energy: -198.200 Base-Backbone interact. energy: -2.533 local terms energy: -177.807890 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -48.258 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -595.421166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.421166 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -173.278 Base-Backbone interact. energy: -2.439 local terms energy: -167.535633 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -21.752 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -572.833367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.833367 (E_RNA) where: Base-Base interactions energy: -398.801 where: short stacking energy: -153.154 Base-Backbone interact. energy: -1.112 local terms energy: -172.920924 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -471.915863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.915863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.915863 (E_RNA) where: Base-Base interactions energy: -317.140 where: short stacking energy: -136.685 Base-Backbone interact. energy: 1.359 local terms energy: -156.135178 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -358.607989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.607989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.607989 (E_RNA) where: Base-Base interactions energy: -237.116 where: short stacking energy: -115.633 Base-Backbone interact. energy: 1.301 local terms energy: -122.793597 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -756.566545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.566545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.566545 (E_RNA) where: Base-Base interactions energy: -530.137 where: short stacking energy: -220.300 Base-Backbone interact. energy: -3.691 local terms energy: -222.738261 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -59.195 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -747.717290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.717290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.717290 (E_RNA) where: Base-Base interactions energy: -531.802 where: short stacking energy: -230.130 Base-Backbone interact. energy: -1.331 local terms energy: -214.584181 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -56.035 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -717.791356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.791356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.791356 (E_RNA) where: Base-Base interactions energy: -502.202 where: short stacking energy: -206.986 Base-Backbone interact. energy: 1.746 local terms energy: -217.334836 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -715.317471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.317471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.317471 (E_RNA) where: Base-Base interactions energy: -505.909 where: short stacking energy: -229.176 Base-Backbone interact. energy: -0.422 local terms energy: -208.985858 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -61.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -637.965567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.965567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.965567 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -187.276 Base-Backbone interact. energy: -2.677 local terms energy: -206.754144 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -609.564542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.564542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.564542 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -174.078 Base-Backbone interact. energy: 0.839 local terms energy: -188.613454 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -36.372 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -584.944721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.944721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944721 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -173.183 Base-Backbone interact. energy: -1.385 local terms energy: -167.068607 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -35.367 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -595.958478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.958478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.958478 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -171.668 Base-Backbone interact. energy: 0.625 local terms energy: -171.580347 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -41.262 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: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -492.129491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.129491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.129491 (E_RNA) where: Base-Base interactions energy: -335.586 where: short stacking energy: -151.256 Base-Backbone interact. energy: 1.137 local terms energy: -157.680026 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -385.014387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.014387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014387 (E_RNA) where: Base-Base interactions energy: -257.739 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.020 local terms energy: -127.255462 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -779.292457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.292457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.292457 (E_RNA) where: Base-Base interactions energy: -549.618 where: short stacking energy: -231.289 Base-Backbone interact. energy: -1.447 local terms energy: -228.227668 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -60.416 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: 275 Temperature: 0.950000 Total energy: -732.494304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.494304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.494304 (E_RNA) where: Base-Base interactions energy: -517.986 where: short stacking energy: -217.515 Base-Backbone interact. energy: 5.855 local terms energy: -220.362930 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -728.673614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.673614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.673614 (E_RNA) where: Base-Base interactions energy: -511.817 where: short stacking energy: -203.557 Base-Backbone interact. energy: -0.598 local terms energy: -216.257881 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -29.787 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -705.448105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.448105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.448105 (E_RNA) where: Base-Base interactions energy: -500.799 where: short stacking energy: -209.015 Base-Backbone interact. energy: -0.212 local terms energy: -204.437459 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -40.011 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -650.613851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.613851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.613851 (E_RNA) where: Base-Base interactions energy: -445.880 where: short stacking energy: -196.234 Base-Backbone interact. energy: -1.383 local terms energy: -203.350699 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -33.596 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -636.701906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.701906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.701906 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.759 local terms energy: -202.327086 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -43.227 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -554.999207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999207 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -143.728 Base-Backbone interact. energy: 3.406 local terms energy: -175.687808 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -30.352 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: 275 Temperature: 1.250000 Total energy: -488.226969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.226969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.226969 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.247 local terms energy: -174.537309 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -36.737 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -556.859833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859833 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -162.513 Base-Backbone interact. energy: -1.275 local terms energy: -170.584076 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -39.011 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -38.470 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: 275 Temperature: 1.350000 Total energy: -350.421892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.421892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.421892 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -108.141 Base-Backbone interact. energy: -0.700 local terms energy: -138.268816 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -13.075 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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -769.910888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.910888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.910888 (E_RNA) where: Base-Base interactions energy: -540.994 where: short stacking energy: -237.623 Base-Backbone interact. energy: -1.095 local terms energy: -227.821646 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -753.485646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.485646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.485646 (E_RNA) where: Base-Base interactions energy: -541.964 where: short stacking energy: -234.196 Base-Backbone interact. energy: 3.771 local terms energy: -215.293285 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -63.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -729.085397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.085397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.085397 (E_RNA) where: Base-Base interactions energy: -523.629 where: short stacking energy: -212.643 Base-Backbone interact. energy: -0.560 local terms energy: -204.895990 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -51.665 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: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -715.665959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.665959 (E_RNA) where: Base-Base interactions energy: -495.228 where: short stacking energy: -222.256 Base-Backbone interact. energy: -1.210 local terms energy: -219.227986 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -640.069139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.069139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.069139 (E_RNA) where: Base-Base interactions energy: -458.998 where: short stacking energy: -191.433 Base-Backbone interact. energy: -0.957 local terms energy: -180.113692 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -39.855 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -614.828972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.828972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.828972 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -181.873 Base-Backbone interact. energy: 0.056 local terms energy: -188.567483 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -26.144 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -506.960439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.960439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.960439 (E_RNA) where: Base-Base interactions energy: -346.450 where: short stacking energy: -147.787 Base-Backbone interact. energy: -2.241 local terms energy: -158.269457 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -29.846 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: 276 Temperature: 1.250000 Total energy: -563.541540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.541540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.541540 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.885 local terms energy: -160.541928 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -31.586 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: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -549.266064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.266064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.266064 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.687 local terms energy: -162.408911 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -338.460375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.460375 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -95.072 Base-Backbone interact. energy: -1.016 local terms energy: -116.169801 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -5.818 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: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -774.290902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.290902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.290902 (E_RNA) where: Base-Base interactions energy: -544.806 where: short stacking energy: -238.987 Base-Backbone interact. energy: -1.183 local terms energy: -228.301316 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -719.995490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.995490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.995490 (E_RNA) where: Base-Base interactions energy: -512.504 where: short stacking energy: -209.142 Base-Backbone interact. energy: -0.571 local terms energy: -206.919896 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -722.385668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.385668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.385668 (E_RNA) where: Base-Base interactions energy: -508.271 where: short stacking energy: -219.744 Base-Backbone interact. energy: -0.964 local terms energy: -213.149845 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -713.963697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.963697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.963697 (E_RNA) where: Base-Base interactions energy: -502.414 where: short stacking energy: -229.129 Base-Backbone interact. energy: 0.639 local terms energy: -212.188743 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -63.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -634.902950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.902950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.902950 (E_RNA) where: Base-Base interactions energy: -454.068 where: short stacking energy: -182.555 Base-Backbone interact. energy: -2.099 local terms energy: -178.736168 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -38.631 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -530.960904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.960904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960904 (E_RNA) where: Base-Base interactions energy: -352.909 where: short stacking energy: -147.258 Base-Backbone interact. energy: -1.828 local terms energy: -176.224211 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -31.052 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -615.093283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.093283 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -179.732 Base-Backbone interact. energy: -0.364 local terms energy: -187.838673 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -30.229 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -541.091793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.091793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.091793 (E_RNA) where: Base-Base interactions energy: -370.912 where: short stacking energy: -153.870 Base-Backbone interact. energy: -1.267 local terms energy: -168.913234 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -16.946 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -527.907217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.907217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907217 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -136.703 Base-Backbone interact. energy: 0.282 local terms energy: -167.215847 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -29.795 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: 277 Temperature: 1.350000 Total energy: -352.011239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.011239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.011239 (E_RNA) where: Base-Base interactions energy: -209.727 where: short stacking energy: -104.750 Base-Backbone interact. energy: 0.148 local terms energy: -142.432226 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -18.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -772.813203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.813203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.813203 (E_RNA) where: Base-Base interactions energy: -539.095 where: short stacking energy: -242.285 Base-Backbone interact. energy: -2.415 local terms energy: -231.303241 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -64.070 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -752.702050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.702050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.702050 (E_RNA) where: Base-Base interactions energy: -534.712 where: short stacking energy: -224.047 Base-Backbone interact. energy: -0.216 local terms energy: -217.773828 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -60.833 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -718.977231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.977231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.977231 (E_RNA) where: Base-Base interactions energy: -492.512 where: short stacking energy: -225.892 Base-Backbone interact. energy: 0.604 local terms energy: -227.069455 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -63.499 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -717.331785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.331785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.331785 (E_RNA) where: Base-Base interactions energy: -510.783 where: short stacking energy: -211.579 Base-Backbone interact. energy: 1.641 local terms energy: -208.190334 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -55.521 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -622.973204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.973204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.973204 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -171.574 Base-Backbone interact. energy: -3.080 local terms energy: -190.111988 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -41.698 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: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -514.979637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.979637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.979637 (E_RNA) where: Base-Base interactions energy: -329.619 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.509 local terms energy: -184.851733 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -610.114638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.114638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114638 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -180.706 Base-Backbone interact. energy: -1.966 local terms energy: -181.320395 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -543.554096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.554096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.554096 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.552 local terms energy: -162.938652 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -29.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -528.884540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.884540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.884540 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.283 local terms energy: -160.973786 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -23.471 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: 278 Temperature: 1.350000 Total energy: -330.725448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.725448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.725448 (E_RNA) where: Base-Base interactions energy: -214.873 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.652 local terms energy: -115.200198 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -766.804898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.804898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.804898 (E_RNA) where: Base-Base interactions energy: -532.293 where: short stacking energy: -238.799 Base-Backbone interact. energy: -0.526 local terms energy: -233.985545 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -65.262 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: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -732.812944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.812944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.812944 (E_RNA) where: Base-Base interactions energy: -511.702 where: short stacking energy: -205.424 Base-Backbone interact. energy: 0.713 local terms energy: -221.823803 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -36.296 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: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -751.294374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.294374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.294374 (E_RNA) where: Base-Base interactions energy: -520.931 where: short stacking energy: -234.020 Base-Backbone interact. energy: -0.548 local terms energy: -229.815695 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -67.254 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: 279 Temperature: 1.050000 Total energy: -701.941928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.941928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.941928 (E_RNA) where: Base-Base interactions energy: -491.177 where: short stacking energy: -205.279 Base-Backbone interact. energy: -0.469 local terms energy: -210.296823 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -50.453 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: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -630.229531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.229531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.229531 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -195.562 Base-Backbone interact. energy: -2.541 local terms energy: -181.031034 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -44.702 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -623.546733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.546733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.546733 (E_RNA) where: Base-Base interactions energy: -438.179 where: short stacking energy: -193.376 Base-Backbone interact. energy: -1.384 local terms energy: -183.983290 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -22.641 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -527.993451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.993451 (E_RNA) where: Base-Base interactions energy: -368.816 where: short stacking energy: -149.085 Base-Backbone interact. energy: -1.255 local terms energy: -157.921679 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -553.979607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979607 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -151.327 Base-Backbone interact. energy: -1.201 local terms energy: -173.082047 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -525.705803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.705803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.705803 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -156.757 Base-Backbone interact. energy: 1.432 local terms energy: -155.489868 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -349.684326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.684326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.684326 (E_RNA) where: Base-Base interactions energy: -224.491 where: short stacking energy: -99.709 Base-Backbone interact. energy: -1.158 local terms energy: -124.034863 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -749.844331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.844331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.844331 (E_RNA) where: Base-Base interactions energy: -539.824 where: short stacking energy: -222.522 Base-Backbone interact. energy: 0.174 local terms energy: -210.194732 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -53.930 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -760.167993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.167993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.167993 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -239.691 Base-Backbone interact. energy: -1.907 local terms energy: -213.265981 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -723.905657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.905657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.905657 (E_RNA) where: Base-Base interactions energy: -501.061 where: short stacking energy: -211.279 Base-Backbone interact. energy: -2.704 local terms energy: -220.140734 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -66.798 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -695.993932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.993932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.993932 (E_RNA) where: Base-Base interactions energy: -489.485 where: short stacking energy: -210.621 Base-Backbone interact. energy: -1.498 local terms energy: -205.011759 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -674.093430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.093430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.093430 (E_RNA) where: Base-Base interactions energy: -477.865 where: short stacking energy: -201.245 Base-Backbone interact. energy: -0.810 local terms energy: -195.418744 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -51.439 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -658.738926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.738926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.738926 (E_RNA) where: Base-Base interactions energy: -469.210 where: short stacking energy: -205.356 Base-Backbone interact. energy: -1.564 local terms energy: -187.965782 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -54.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -568.915578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915578 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.827 local terms energy: -169.131164 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -509.023711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.023711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.023711 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -139.180 Base-Backbone interact. energy: 0.471 local terms energy: -153.532928 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -24.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -561.783262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.783262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783262 (E_RNA) where: Base-Base interactions energy: -394.970 where: short stacking energy: -157.937 Base-Backbone interact. energy: -1.037 local terms energy: -165.776605 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -40.761 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -382.139586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.139586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.139586 (E_RNA) where: Base-Base interactions energy: -239.446 where: short stacking energy: -110.002 Base-Backbone interact. energy: 1.644 local terms energy: -144.337814 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -762.182992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.182992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.182992 (E_RNA) where: Base-Base interactions energy: -553.388 where: short stacking energy: -237.414 Base-Backbone interact. energy: 1.160 local terms energy: -209.955053 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -55.065 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -754.333582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.333582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.333582 (E_RNA) where: Base-Base interactions energy: -524.195 where: short stacking energy: -230.543 Base-Backbone interact. energy: -0.557 local terms energy: -229.582058 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -732.472067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.472067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.472067 (E_RNA) where: Base-Base interactions energy: -512.840 where: short stacking energy: -241.898 Base-Backbone interact. energy: -0.384 local terms energy: -219.247830 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -684.397571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.397571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.397571 (E_RNA) where: Base-Base interactions energy: -484.044 where: short stacking energy: -198.915 Base-Backbone interact. energy: -1.087 local terms energy: -199.266628 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -685.624756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.624756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.624756 (E_RNA) where: Base-Base interactions energy: -481.547 where: short stacking energy: -197.439 Base-Backbone interact. energy: -1.245 local terms energy: -202.832625 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -651.007580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.007580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.007580 (E_RNA) where: Base-Base interactions energy: -450.150 where: short stacking energy: -179.011 Base-Backbone interact. energy: -0.830 local terms energy: -200.027927 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -545.396449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396449 (E_RNA) where: Base-Base interactions energy: -366.579 where: short stacking energy: -148.783 Base-Backbone interact. energy: -1.172 local terms energy: -177.645572 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -31.090 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -557.186867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.186867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186867 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.136 local terms energy: -173.157539 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -38.127 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: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -467.766762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.766762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766762 (E_RNA) where: Base-Base interactions energy: -296.534 where: short stacking energy: -118.480 Base-Backbone interact. energy: -3.082 local terms energy: -168.150288 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -324.035455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.035455 (E_RNA) where: Base-Base interactions energy: -195.522 where: short stacking energy: -107.750 Base-Backbone interact. energy: 0.823 local terms energy: -129.336446 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -20.856 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -763.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.911845 (E_RNA) where: Base-Base interactions energy: -529.632 where: short stacking energy: -229.133 Base-Backbone interact. energy: -2.837 local terms energy: -231.443176 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -66.683 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -724.444824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.444824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.444824 (E_RNA) where: Base-Base interactions energy: -515.239 where: short stacking energy: -215.771 Base-Backbone interact. energy: -0.315 local terms energy: -208.890787 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -57.555 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: 282 Temperature: 1.000000 Total energy: -724.797123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.797123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.797123 (E_RNA) where: Base-Base interactions energy: -496.001 where: short stacking energy: -223.710 Base-Backbone interact. energy: -0.056 local terms energy: -228.739431 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -63.743 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -684.996680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.996680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.996680 (E_RNA) where: Base-Base interactions energy: -489.851 where: short stacking energy: -194.842 Base-Backbone interact. energy: -1.063 local terms energy: -194.083166 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -45.130 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -665.234803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.234803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.234803 (E_RNA) where: Base-Base interactions energy: -475.749 where: short stacking energy: -197.642 Base-Backbone interact. energy: -1.321 local terms energy: -188.164531 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -53.213 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: 282 Temperature: 1.150000 Total energy: -646.229447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.229447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.229447 (E_RNA) where: Base-Base interactions energy: -449.151 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.047 local terms energy: -197.031457 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -586.037745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.037745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037745 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.980 local terms energy: -179.131845 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -547.300287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.300287 (E_RNA) where: Base-Base interactions energy: -379.818 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.369 local terms energy: -167.113557 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -460.757506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.757506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.757506 (E_RNA) where: Base-Base interactions energy: -324.095 where: short stacking energy: -144.080 Base-Backbone interact. energy: -1.574 local terms energy: -135.087755 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -30.844 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: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -352.723318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.723318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.723318 (E_RNA) where: Base-Base interactions energy: -216.755 where: short stacking energy: -106.127 Base-Backbone interact. energy: -0.772 local terms energy: -135.196327 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -777.787799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.787799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.787799 (E_RNA) where: Base-Base interactions energy: -555.981 where: short stacking energy: -242.850 Base-Backbone interact. energy: -0.652 local terms energy: -221.155273 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -67.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -758.070587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.070587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.070587 (E_RNA) where: Base-Base interactions energy: -522.073 where: short stacking energy: -217.949 Base-Backbone interact. energy: -0.509 local terms energy: -235.489078 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -739.401832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.401832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.401832 (E_RNA) where: Base-Base interactions energy: -520.348 where: short stacking energy: -204.830 Base-Backbone interact. energy: 1.572 local terms energy: -220.625795 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -660.451412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.451412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.451412 (E_RNA) where: Base-Base interactions energy: -487.900 where: short stacking energy: -197.155 Base-Backbone interact. energy: 1.235 local terms energy: -173.787100 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -42.562 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -683.070759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.070759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.070759 (E_RNA) where: Base-Base interactions energy: -474.154 where: short stacking energy: -205.494 Base-Backbone interact. energy: -2.086 local terms energy: -206.831134 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -633.847984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.847984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.847984 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -184.758 Base-Backbone interact. energy: -2.714 local terms energy: -185.858400 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -39.874 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: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -588.306530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.306530 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -187.322 Base-Backbone interact. energy: -1.775 local terms energy: -164.481411 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -37.233 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: 283 Temperature: 1.250000 Total energy: -530.517793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517793 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -159.155 Base-Backbone interact. energy: 1.277 local terms energy: -154.079922 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -483.789004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.789004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.789004 (E_RNA) where: Base-Base interactions energy: -313.063 where: short stacking energy: -125.502 Base-Backbone interact. energy: 0.549 local terms energy: -171.275248 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -341.014001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.014001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.014001 (E_RNA) where: Base-Base interactions energy: -197.659 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.295 local terms energy: -143.060140 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -773.460422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.460422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.460422 (E_RNA) where: Base-Base interactions energy: -554.059 where: short stacking energy: -248.917 Base-Backbone interact. energy: -2.090 local terms energy: -217.311542 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -65.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -737.178255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.178255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.178255 (E_RNA) where: Base-Base interactions energy: -519.729 where: short stacking energy: -233.749 Base-Backbone interact. energy: -0.329 local terms energy: -217.120339 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -721.292327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.292327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.292327 (E_RNA) where: Base-Base interactions energy: -511.391 where: short stacking energy: -199.142 Base-Backbone interact. energy: 2.156 local terms energy: -212.057521 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -680.519280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.519280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.519280 (E_RNA) where: Base-Base interactions energy: -481.643 where: short stacking energy: -196.173 Base-Backbone interact. energy: -1.572 local terms energy: -197.304351 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -647.626765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.626765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.626765 (E_RNA) where: Base-Base interactions energy: -466.779 where: short stacking energy: -206.962 Base-Backbone interact. energy: -0.827 local terms energy: -180.020559 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -45.476 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -633.779282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.779282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.779282 (E_RNA) where: Base-Base interactions energy: -463.461 where: short stacking energy: -187.354 Base-Backbone interact. energy: -1.211 local terms energy: -169.107520 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -39.686 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: 284 Temperature: 1.200000 Total energy: -557.718925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.718925 (E_RNA) where: Base-Base interactions energy: -366.297 where: short stacking energy: -166.262 Base-Backbone interact. energy: -1.096 local terms energy: -190.326260 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -535.732015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.732015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732015 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.187 local terms energy: -168.128168 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -435.087563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.087563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.087563 (E_RNA) where: Base-Base interactions energy: -286.631 where: short stacking energy: -121.431 Base-Backbone interact. energy: -0.533 local terms energy: -147.923755 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -336.146585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.146585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.146585 (E_RNA) where: Base-Base interactions energy: -208.196 where: short stacking energy: -97.953 Base-Backbone interact. energy: 1.272 local terms energy: -129.222510 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -753.390988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.390988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.390988 (E_RNA) where: Base-Base interactions energy: -530.171 where: short stacking energy: -239.006 Base-Backbone interact. energy: -0.385 local terms energy: -222.835583 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -30.869 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -741.162298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.162298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.162298 (E_RNA) where: Base-Base interactions energy: -514.846 where: short stacking energy: -232.600 Base-Backbone interact. energy: -0.324 local terms energy: -225.992207 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -708.179427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.179427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.179427 (E_RNA) where: Base-Base interactions energy: -512.840 where: short stacking energy: -212.200 Base-Backbone interact. energy: 1.501 local terms energy: -196.840270 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -55.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -686.940931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.940931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.940931 (E_RNA) where: Base-Base interactions energy: -489.906 where: short stacking energy: -192.886 Base-Backbone interact. energy: -2.752 local terms energy: -194.283260 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -679.584417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.584417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.584417 (E_RNA) where: Base-Base interactions energy: -469.294 where: short stacking energy: -210.250 Base-Backbone interact. energy: -0.896 local terms energy: -209.394882 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -25.613 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -585.587814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587814 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.688 local terms energy: -168.115838 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -38.302 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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -598.937661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937661 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -176.155 Base-Backbone interact. energy: -1.036 local terms energy: -181.960910 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -43.108 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -541.526796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.526796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.526796 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -152.418 Base-Backbone interact. energy: 0.846 local terms energy: -168.144702 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -32.628 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -474.002864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.002864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.002864 (E_RNA) where: Base-Base interactions energy: -334.157 where: short stacking energy: -140.492 Base-Backbone interact. energy: -1.068 local terms energy: -138.777728 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -369.718254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.718254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.718254 (E_RNA) where: Base-Base interactions energy: -220.711 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.245 local terms energy: -148.762303 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -763.728289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.728289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.728289 (E_RNA) where: Base-Base interactions energy: -539.748 where: short stacking energy: -237.013 Base-Backbone interact. energy: -0.043 local terms energy: -223.937162 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -726.229807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.229807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.229807 (E_RNA) where: Base-Base interactions energy: -500.593 where: short stacking energy: -218.441 Base-Backbone interact. energy: -0.433 local terms energy: -225.203964 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -707.122245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.122245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.122245 (E_RNA) where: Base-Base interactions energy: -495.962 where: short stacking energy: -203.202 Base-Backbone interact. energy: -1.914 local terms energy: -209.245857 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -693.335426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.335426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.335426 (E_RNA) where: Base-Base interactions energy: -487.324 where: short stacking energy: -205.530 Base-Backbone interact. energy: -0.076 local terms energy: -205.935551 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -668.565456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.565456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.565456 (E_RNA) where: Base-Base interactions energy: -464.680 where: short stacking energy: -197.808 Base-Backbone interact. energy: 1.134 local terms energy: -205.018727 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -582.835225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.835225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.835225 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -169.518 Base-Backbone interact. energy: 0.236 local terms energy: -172.784605 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -42.132 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -612.698607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.698607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.698607 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -158.337 Base-Backbone interact. energy: 0.861 local terms energy: -183.999554 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -38.778 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -532.582999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.582999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.582999 (E_RNA) where: Base-Base interactions energy: -362.442 where: short stacking energy: -152.529 Base-Backbone interact. energy: 0.734 local terms energy: -170.875074 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -454.947262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.947262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.947262 (E_RNA) where: Base-Base interactions energy: -321.654 where: short stacking energy: -144.002 Base-Backbone interact. energy: -1.003 local terms energy: -132.290446 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -358.488834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.488834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.488834 (E_RNA) where: Base-Base interactions energy: -218.197 where: short stacking energy: -112.831 Base-Backbone interact. energy: -0.934 local terms energy: -139.357127 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -16.112 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: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -783.933993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.933993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.933993 (E_RNA) where: Base-Base interactions energy: -545.638 where: short stacking energy: -242.336 Base-Backbone interact. energy: -2.459 local terms energy: -235.836884 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -65.307 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: 287 Temperature: 0.950000 Total energy: -739.964600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.964600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.964600 (E_RNA) where: Base-Base interactions energy: -520.579 where: short stacking energy: -234.105 Base-Backbone interact. energy: -0.666 local terms energy: -218.719585 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -65.317 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: 287 Temperature: 1.000000 Total energy: -690.713631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.713631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.713631 (E_RNA) where: Base-Base interactions energy: -484.833 where: short stacking energy: -197.619 Base-Backbone interact. energy: -1.971 local terms energy: -203.909384 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -47.326 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -714.868465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.868465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.868465 (E_RNA) where: Base-Base interactions energy: -504.324 where: short stacking energy: -191.999 Base-Backbone interact. energy: -1.048 local terms energy: -209.496397 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -54.192 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -677.758309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.758309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.758309 (E_RNA) where: Base-Base interactions energy: -472.858 where: short stacking energy: -191.071 Base-Backbone interact. energy: -1.270 local terms energy: -203.630662 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -629.416443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.416443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.416443 (E_RNA) where: Base-Base interactions energy: -446.700 where: short stacking energy: -178.602 Base-Backbone interact. energy: -1.263 local terms energy: -181.453590 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -562.560902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560902 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.698 local terms energy: -176.125438 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -40.556 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -560.257421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.257421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.257421 (E_RNA) where: Base-Base interactions energy: -383.843 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.179 local terms energy: -176.235758 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -36.078 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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -479.284039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.284039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.284039 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -145.240 Base-Backbone interact. energy: -2.343 local terms energy: -153.191763 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -360.928541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.928541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.928541 (E_RNA) where: Base-Base interactions energy: -231.340 where: short stacking energy: -94.463 Base-Backbone interact. energy: 0.313 local terms energy: -129.901540 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -782.504165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.504165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.504165 (E_RNA) where: Base-Base interactions energy: -546.192 where: short stacking energy: -247.174 Base-Backbone interact. energy: -3.622 local terms energy: -232.689721 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -69.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -744.162698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.162698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.162698 (E_RNA) where: Base-Base interactions energy: -512.040 where: short stacking energy: -226.102 Base-Backbone interact. energy: -0.168 local terms energy: -231.955004 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -717.891837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.891837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.891837 (E_RNA) where: Base-Base interactions energy: -496.451 where: short stacking energy: -207.217 Base-Backbone interact. energy: -0.206 local terms energy: -221.234349 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -60.900 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -691.835968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.835968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.835968 (E_RNA) where: Base-Base interactions energy: -477.925 where: short stacking energy: -202.007 Base-Backbone interact. energy: -1.688 local terms energy: -212.222771 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -685.393814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.393814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.393814 (E_RNA) where: Base-Base interactions energy: -475.566 where: short stacking energy: -205.514 Base-Backbone interact. energy: 0.269 local terms energy: -210.096238 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -54.354 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: 288 Temperature: 1.150000 Total energy: -631.278373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.278373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.278373 (E_RNA) where: Base-Base interactions energy: -444.076 where: short stacking energy: -187.107 Base-Backbone interact. energy: -1.057 local terms energy: -186.144641 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -32.466 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -586.057312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.057312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.057312 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -172.312 Base-Backbone interact. energy: -1.710 local terms energy: -189.903134 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -46.667 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -573.410527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.410527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410527 (E_RNA) where: Base-Base interactions energy: -392.812 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.445 local terms energy: -180.153334 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.286 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: 288 Temperature: 1.300000 Total energy: -477.038587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.038587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.038587 (E_RNA) where: Base-Base interactions energy: -301.656 where: short stacking energy: -131.894 Base-Backbone interact. energy: 1.600 local terms energy: -176.982544 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -328.335514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.335514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335514 (E_RNA) where: Base-Base interactions energy: -198.869 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.732 local terms energy: -128.734617 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -13.501 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: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -773.497672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.497672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.497672 (E_RNA) where: Base-Base interactions energy: -532.893 where: short stacking energy: -240.152 Base-Backbone interact. energy: -1.785 local terms energy: -238.820261 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -34.354 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -724.039025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.039025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.039025 (E_RNA) where: Base-Base interactions energy: -503.927 where: short stacking energy: -217.506 Base-Backbone interact. energy: 1.180 local terms energy: -221.291907 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -59.511 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: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -737.757375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.757375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.757375 (E_RNA) where: Base-Base interactions energy: -509.911 where: short stacking energy: -236.948 Base-Backbone interact. energy: -0.187 local terms energy: -227.659298 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -684.563664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.563664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.563664 (E_RNA) where: Base-Base interactions energy: -472.196 where: short stacking energy: -203.811 Base-Backbone interact. energy: -0.565 local terms energy: -211.802787 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -683.017735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.017735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.017735 (E_RNA) where: Base-Base interactions energy: -485.732 where: short stacking energy: -200.314 Base-Backbone interact. energy: -2.637 local terms energy: -194.648694 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -639.886721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.886721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.886721 (E_RNA) where: Base-Base interactions energy: -450.006 where: short stacking energy: -184.880 Base-Backbone interact. energy: -0.316 local terms energy: -189.564491 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -577.363860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.363860 (E_RNA) where: Base-Base interactions energy: -382.501 where: short stacking energy: -159.090 Base-Backbone interact. energy: -1.874 local terms energy: -192.988379 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -37.144 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -537.699795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.699795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699795 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -153.243 Base-Backbone interact. energy: -2.430 local terms energy: -174.287243 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -33.564 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: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -446.507554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.507554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.507554 (E_RNA) where: Base-Base interactions energy: -302.579 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.599 local terms energy: -143.329527 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -321.834275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.834275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.834275 (E_RNA) where: Base-Base interactions energy: -180.504 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.929 local terms energy: -140.400569 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -794.789397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.789397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.789397 (E_RNA) where: Base-Base interactions energy: -555.332 where: short stacking energy: -247.763 Base-Backbone interact. energy: -2.462 local terms energy: -236.995860 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -734.090625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.090625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.090625 (E_RNA) where: Base-Base interactions energy: -509.769 where: short stacking energy: -222.911 Base-Backbone interact. energy: 2.760 local terms energy: -227.081610 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -31.616 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -724.712094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.712094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.712094 (E_RNA) where: Base-Base interactions energy: -512.804 where: short stacking energy: -212.191 Base-Backbone interact. energy: -0.896 local terms energy: -211.011544 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -33.102 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: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -716.216810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.216810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.216810 (E_RNA) where: Base-Base interactions energy: -488.735 where: short stacking energy: -221.204 Base-Backbone interact. energy: -0.337 local terms energy: -227.144792 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -27.733 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: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -657.655527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.655527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.655527 (E_RNA) where: Base-Base interactions energy: -462.748 where: short stacking energy: -197.934 Base-Backbone interact. energy: -2.117 local terms energy: -192.790284 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.210 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -635.525811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.525811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.525811 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -188.656 Base-Backbone interact. energy: -2.567 local terms energy: -189.430489 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -555.080463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.080463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080463 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -176.607 Base-Backbone interact. energy: -0.732 local terms energy: -170.716071 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -572.264763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.264763 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -156.364 Base-Backbone interact. energy: -2.562 local terms energy: -183.191266 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -471.243238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.243238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.243238 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -144.049 Base-Backbone interact. energy: -2.100 local terms energy: -166.837523 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -41.684 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: 290 Temperature: 1.350000 Total energy: -382.270197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.270197 (E_RNA) where: Base-Base interactions energy: -242.475 where: short stacking energy: -113.151 Base-Backbone interact. energy: -3.070 local terms energy: -136.724834 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -772.207568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.207568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.207568 (E_RNA) where: Base-Base interactions energy: -531.496 where: short stacking energy: -233.263 Base-Backbone interact. energy: -0.222 local terms energy: -240.489607 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -66.149 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: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -727.367862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.367862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.367862 (E_RNA) where: Base-Base interactions energy: -517.472 where: short stacking energy: -220.492 Base-Backbone interact. energy: -1.564 local terms energy: -208.331840 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -713.082220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.082220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.082220 (E_RNA) where: Base-Base interactions energy: -499.502 where: short stacking energy: -219.377 Base-Backbone interact. energy: 0.886 local terms energy: -214.466685 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -34.789 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -717.672811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.672811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.672811 (E_RNA) where: Base-Base interactions energy: -492.260 where: short stacking energy: -218.706 Base-Backbone interact. energy: -0.936 local terms energy: -224.476355 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -60.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -659.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.018480 (E_RNA) where: Base-Base interactions energy: -467.976 where: short stacking energy: -199.719 Base-Backbone interact. energy: -2.450 local terms energy: -188.592574 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -623.214132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.214132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.214132 (E_RNA) where: Base-Base interactions energy: -425.146 where: short stacking energy: -174.320 Base-Backbone interact. energy: -1.284 local terms energy: -196.783723 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -30.164 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.274881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274881 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -153.172 Base-Backbone interact. energy: -1.037 local terms energy: -174.628182 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -567.767919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767919 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -157.693 Base-Backbone interact. energy: 0.016 local terms energy: -172.375709 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -484.612539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.612539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.612539 (E_RNA) where: Base-Base interactions energy: -330.496 where: short stacking energy: -134.926 Base-Backbone interact. energy: -2.740 local terms energy: -151.376394 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -389.405209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.405209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.405209 (E_RNA) where: Base-Base interactions energy: -251.824 where: short stacking energy: -106.260 Base-Backbone interact. energy: 0.147 local terms energy: -137.727945 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -769.037126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.037126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.037126 (E_RNA) where: Base-Base interactions energy: -535.957 where: short stacking energy: -241.798 Base-Backbone interact. energy: -2.823 local terms energy: -230.257161 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -728.838199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.838199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.838199 (E_RNA) where: Base-Base interactions energy: -513.357 where: short stacking energy: -215.704 Base-Backbone interact. energy: -1.874 local terms energy: -213.607278 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -727.331200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.331200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.331200 (E_RNA) where: Base-Base interactions energy: -517.158 where: short stacking energy: -225.647 Base-Backbone interact. energy: -1.729 local terms energy: -208.443989 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -64.787 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -699.093409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.093409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.093409 (E_RNA) where: Base-Base interactions energy: -488.204 where: short stacking energy: -189.357 Base-Backbone interact. energy: 0.409 local terms energy: -211.297953 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -50.115 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: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -667.901085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.901085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.901085 (E_RNA) where: Base-Base interactions energy: -484.285 where: short stacking energy: -181.619 Base-Backbone interact. energy: -2.491 local terms energy: -181.125740 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -644.996977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.996977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.996977 (E_RNA) where: Base-Base interactions energy: -452.517 where: short stacking energy: -182.561 Base-Backbone interact. energy: -2.123 local terms energy: -190.357433 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -573.962595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.962595 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.965 local terms energy: -174.472666 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -36.101 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: 292 Temperature: 1.250000 Total energy: -578.141460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141460 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -166.540 Base-Backbone interact. energy: -1.935 local terms energy: -177.907426 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -405.252018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.252018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.252018 (E_RNA) where: Base-Base interactions energy: -266.618 where: short stacking energy: -119.360 Base-Backbone interact. energy: 0.797 local terms energy: -139.430713 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -12.931 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -453.124810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.124810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.124810 (E_RNA) where: Base-Base interactions energy: -317.346 where: short stacking energy: -132.225 Base-Backbone interact. energy: 1.224 local terms energy: -137.002516 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -784.506547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.506547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.506547 (E_RNA) where: Base-Base interactions energy: -543.835 where: short stacking energy: -241.529 Base-Backbone interact. energy: -0.986 local terms energy: -239.685374 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -66.720 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -736.878896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.878896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.878896 (E_RNA) where: Base-Base interactions energy: -517.212 where: short stacking energy: -243.669 Base-Backbone interact. energy: -0.053 local terms energy: -219.614192 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -711.733239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.733239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.733239 (E_RNA) where: Base-Base interactions energy: -503.209 where: short stacking energy: -200.642 Base-Backbone interact. energy: -0.748 local terms energy: -207.776082 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -37.399 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -53.631 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: 293 Temperature: 1.050000 Total energy: -702.608755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.608755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.608755 (E_RNA) where: Base-Base interactions energy: -510.542 where: short stacking energy: -198.900 Base-Backbone interact. energy: -3.017 local terms energy: -189.049039 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -50.348 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -685.578188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.578188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.578188 (E_RNA) where: Base-Base interactions energy: -473.736 where: short stacking energy: -201.192 Base-Backbone interact. energy: -0.398 local terms energy: -211.443735 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -59.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -632.099842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.099842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.099842 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -199.800 Base-Backbone interact. energy: -2.049 local terms energy: -199.618781 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -49.212 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: 293 Temperature: 1.200000 Total energy: -580.907467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.907467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.907467 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -180.707 Base-Backbone interact. energy: -2.665 local terms energy: -192.571860 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -44.945 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: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -521.436813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.436813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.436813 (E_RNA) where: Base-Base interactions energy: -355.865 where: short stacking energy: -139.539 Base-Backbone interact. energy: -2.342 local terms energy: -163.229394 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -375.536298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.536298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.536298 (E_RNA) where: Base-Base interactions energy: -234.959 where: short stacking energy: -117.840 Base-Backbone interact. energy: -1.331 local terms energy: -139.246633 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -24.012 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: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -452.474512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.474512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.474512 (E_RNA) where: Base-Base interactions energy: -291.250 where: short stacking energy: -122.370 Base-Backbone interact. energy: -1.152 local terms energy: -160.072290 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -20.295 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -765.084325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.084325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.084325 (E_RNA) where: Base-Base interactions energy: -531.087 where: short stacking energy: -243.123 Base-Backbone interact. energy: 0.784 local terms energy: -234.781017 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -30.351 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -757.496571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.496571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.496571 (E_RNA) where: Base-Base interactions energy: -539.542 where: short stacking energy: -233.502 Base-Backbone interact. energy: -1.144 local terms energy: -216.811085 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -713.348256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.348256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.348256 (E_RNA) where: Base-Base interactions energy: -508.405 where: short stacking energy: -199.395 Base-Backbone interact. energy: -1.173 local terms energy: -203.769826 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -50.327 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -694.160451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.160451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.160451 (E_RNA) where: Base-Base interactions energy: -497.300 where: short stacking energy: -205.136 Base-Backbone interact. energy: -1.788 local terms energy: -195.072715 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -689.770226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.770226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.770226 (E_RNA) where: Base-Base interactions energy: -472.423 where: short stacking energy: -196.149 Base-Backbone interact. energy: -1.212 local terms energy: -216.135883 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -56.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -640.691575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.691575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.691575 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -186.868 Base-Backbone interact. energy: -2.136 local terms energy: -201.852840 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -543.408200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.408200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.408200 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.059 local terms energy: -158.628605 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -556.909541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909541 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -157.833 Base-Backbone interact. energy: -1.089 local terms energy: -172.279700 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -30.946 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -475.389696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.389696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.389696 (E_RNA) where: Base-Base interactions energy: -336.891 where: short stacking energy: -148.291 Base-Backbone interact. energy: 0.352 local terms energy: -138.851314 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -356.225844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.225844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.225844 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -94.510 Base-Backbone interact. energy: -1.129 local terms energy: -152.043365 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -760.005667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.005667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.005667 (E_RNA) where: Base-Base interactions energy: -528.830 where: short stacking energy: -229.907 Base-Backbone interact. energy: -0.970 local terms energy: -230.205860 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -43.264 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -70.140 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: 295 Temperature: 0.950000 Total energy: -766.714075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.714075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.714075 (E_RNA) where: Base-Base interactions energy: -540.058 where: short stacking energy: -232.938 Base-Backbone interact. energy: -1.598 local terms energy: -225.057924 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -66.933 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -697.162684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.162684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.162684 (E_RNA) where: Base-Base interactions energy: -487.776 where: short stacking energy: -223.054 Base-Backbone interact. energy: 2.281 local terms energy: -211.668171 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -700.974063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.974063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.974063 (E_RNA) where: Base-Base interactions energy: -485.203 where: short stacking energy: -203.462 Base-Backbone interact. energy: -0.433 local terms energy: -215.338439 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -57.713 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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -663.451370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.451370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.451370 (E_RNA) where: Base-Base interactions energy: -467.655 where: short stacking energy: -191.621 Base-Backbone interact. energy: -3.423 local terms energy: -192.373117 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -46.590 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -634.354800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.354800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.354800 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -178.973 Base-Backbone interact. energy: 0.133 local terms energy: -202.894449 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -567.226985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.226985 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -151.051 Base-Backbone interact. energy: -2.145 local terms energy: -181.245735 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -514.465816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465816 (E_RNA) where: Base-Base interactions energy: -362.934 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.959 local terms energy: -150.572390 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -30.680 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: 295 Temperature: 1.300000 Total energy: -458.947816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.947816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.947816 (E_RNA) where: Base-Base interactions energy: -306.870 where: short stacking energy: -138.383 Base-Backbone interact. energy: -1.962 local terms energy: -150.115123 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -372.203275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.203275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203275 (E_RNA) where: Base-Base interactions energy: -233.734 where: short stacking energy: -115.904 Base-Backbone interact. energy: -0.838 local terms energy: -137.631537 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -13.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -760.788698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.788698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.788698 (E_RNA) where: Base-Base interactions energy: -515.055 where: short stacking energy: -239.653 Base-Backbone interact. energy: -1.481 local terms energy: -244.252691 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -70.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -761.541542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.541542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.541542 (E_RNA) where: Base-Base interactions energy: -531.865 where: short stacking energy: -234.716 Base-Backbone interact. energy: -3.517 local terms energy: -226.160276 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -34.709 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: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -712.145037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.145037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.145037 (E_RNA) where: Base-Base interactions energy: -503.156 where: short stacking energy: -217.903 Base-Backbone interact. energy: -0.974 local terms energy: -208.014726 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -54.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -665.352940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.352940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.352940 (E_RNA) where: Base-Base interactions energy: -473.521 where: short stacking energy: -199.243 Base-Backbone interact. energy: -0.515 local terms energy: -191.317442 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -49.192 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -657.948090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.948090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.948090 (E_RNA) where: Base-Base interactions energy: -476.435 where: short stacking energy: -191.640 Base-Backbone interact. energy: -1.731 local terms energy: -179.781735 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -631.099834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.099834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.099834 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -178.722 Base-Backbone interact. energy: -1.334 local terms energy: -198.290406 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -610.252403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.252403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252403 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -187.318 Base-Backbone interact. energy: -1.510 local terms energy: -178.034811 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.446 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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -541.389375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389375 (E_RNA) where: Base-Base interactions energy: -364.245 where: short stacking energy: -149.697 Base-Backbone interact. energy: -2.125 local terms energy: -175.020194 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -472.300648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.300648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300648 (E_RNA) where: Base-Base interactions energy: -314.375 where: short stacking energy: -135.882 Base-Backbone interact. energy: -1.483 local terms energy: -156.442739 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -25.650 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: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -337.709839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.709839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.709839 (E_RNA) where: Base-Base interactions energy: -193.620 where: short stacking energy: -97.068 Base-Backbone interact. energy: -0.565 local terms energy: -143.525541 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -23.620 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -740.938415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.938415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.938415 (E_RNA) where: Base-Base interactions energy: -516.033 where: short stacking energy: -226.996 Base-Backbone interact. energy: -0.471 local terms energy: -224.433752 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -776.072129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.072129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.072129 (E_RNA) where: Base-Base interactions energy: -546.669 where: short stacking energy: -243.817 Base-Backbone interact. energy: -0.628 local terms energy: -228.774841 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -66.739 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -706.056297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.056297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.056297 (E_RNA) where: Base-Base interactions energy: -490.381 where: short stacking energy: -198.033 Base-Backbone interact. energy: 0.494 local terms energy: -216.169613 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -686.212023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.212023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.212023 (E_RNA) where: Base-Base interactions energy: -495.249 where: short stacking energy: -211.104 Base-Backbone interact. energy: -1.293 local terms energy: -189.670024 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -29.831 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -636.906862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.906862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.906862 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -189.628 Base-Backbone interact. energy: 1.857 local terms energy: -201.570745 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -619.764651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.764651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.764651 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -188.286 Base-Backbone interact. energy: 0.172 local terms energy: -176.444169 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -45.397 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: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -583.786078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786078 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -167.447 Base-Backbone interact. energy: -1.876 local terms energy: -196.131415 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -554.029733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.029733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029733 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -157.689 Base-Backbone interact. energy: -1.447 local terms energy: -170.613632 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -436.794838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.794838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.794838 (E_RNA) where: Base-Base interactions energy: -281.116 where: short stacking energy: -119.993 Base-Backbone interact. energy: -1.006 local terms energy: -154.672581 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -343.567892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.567892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.567892 (E_RNA) where: Base-Base interactions energy: -208.938 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.451 local terms energy: -134.178938 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -766.264735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.264735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.264735 (E_RNA) where: Base-Base interactions energy: -539.550 where: short stacking energy: -239.115 Base-Backbone interact. energy: -0.611 local terms energy: -226.103975 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -756.196153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.196153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.196153 (E_RNA) where: Base-Base interactions energy: -520.932 where: short stacking energy: -241.250 Base-Backbone interact. energy: 0.053 local terms energy: -235.317502 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -69.645 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -713.998970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.998970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.998970 (E_RNA) where: Base-Base interactions energy: -491.250 where: short stacking energy: -209.131 Base-Backbone interact. energy: -0.878 local terms energy: -221.871268 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -693.810957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.810957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.810957 (E_RNA) where: Base-Base interactions energy: -471.936 where: short stacking energy: -197.038 Base-Backbone interact. energy: 0.170 local terms energy: -222.045195 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -635.121526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.121526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.121526 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -183.827 Base-Backbone interact. energy: -1.480 local terms energy: -196.390126 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -634.887262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.887262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.887262 (E_RNA) where: Base-Base interactions energy: -448.355 where: short stacking energy: -170.919 Base-Backbone interact. energy: 1.517 local terms energy: -188.048855 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -575.694669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694669 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -172.889 Base-Backbone interact. energy: -0.008 local terms energy: -180.853015 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -565.249641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249641 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -176.570 Base-Backbone interact. energy: -1.786 local terms energy: -182.936455 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -462.415329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.415329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.415329 (E_RNA) where: Base-Base interactions energy: -301.293 where: short stacking energy: -114.639 Base-Backbone interact. energy: 1.295 local terms energy: -162.417202 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -412.563890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.563890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.563890 (E_RNA) where: Base-Base interactions energy: -262.819 where: short stacking energy: -120.540 Base-Backbone interact. energy: -1.096 local terms energy: -148.649135 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -758.191585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.191585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.191585 (E_RNA) where: Base-Base interactions energy: -530.264 where: short stacking energy: -228.633 Base-Backbone interact. energy: 2.558 local terms energy: -230.485493 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -703.922318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.922318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.922318 (E_RNA) where: Base-Base interactions energy: -503.118 where: short stacking energy: -202.188 Base-Backbone interact. energy: -1.761 local terms energy: -199.043511 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -750.323813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.323813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.323813 (E_RNA) where: Base-Base interactions energy: -523.423 where: short stacking energy: -233.773 Base-Backbone interact. energy: 0.299 local terms energy: -227.200449 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -38.100 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -70.504 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: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -688.993410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.993410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.993410 (E_RNA) where: Base-Base interactions energy: -498.913 where: short stacking energy: -196.852 Base-Backbone interact. energy: 0.401 local terms energy: -190.481411 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -48.151 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -648.412400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.412400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.412400 (E_RNA) where: Base-Base interactions energy: -460.566 where: short stacking energy: -185.440 Base-Backbone interact. energy: 0.169 local terms energy: -188.015209 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -628.058793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.058793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.058793 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -188.893 Base-Backbone interact. energy: -0.672 local terms energy: -191.064856 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -576.140964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.140964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140964 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -163.475 Base-Backbone interact. energy: -2.252 local terms energy: -165.970288 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -35.981 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -555.360654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.360654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.360654 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.913 local terms energy: -178.599924 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -441.848115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.848115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.848115 (E_RNA) where: Base-Base interactions energy: -280.722 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.456 local terms energy: -160.669823 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -28.477 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: 299 Temperature: 1.350000 Total energy: -392.885069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.885069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.885069 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -108.150 Base-Backbone interact. energy: 0.215 local terms energy: -146.828006 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -767.857063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.857063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.857063 (E_RNA) where: Base-Base interactions energy: -529.409 where: short stacking energy: -227.933 Base-Backbone interact. energy: -0.510 local terms energy: -237.937796 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -716.372292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.372292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.372292 (E_RNA) where: Base-Base interactions energy: -491.116 where: short stacking energy: -215.333 Base-Backbone interact. energy: -0.358 local terms energy: -224.899040 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -57.182 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -739.004581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.004581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.004581 (E_RNA) where: Base-Base interactions energy: -497.837 where: short stacking energy: -234.960 Base-Backbone interact. energy: 1.006 local terms energy: -242.174094 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -72.139 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -696.695631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.695631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.695631 (E_RNA) where: Base-Base interactions energy: -484.684 where: short stacking energy: -201.327 Base-Backbone interact. energy: -0.650 local terms energy: -211.362345 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -53.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -657.533745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.533745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.533745 (E_RNA) where: Base-Base interactions energy: -453.525 where: short stacking energy: -193.584 Base-Backbone interact. energy: -0.350 local terms energy: -203.657768 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -50.698 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -638.140592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.140592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.140592 (E_RNA) where: Base-Base interactions energy: -462.082 where: short stacking energy: -184.362 Base-Backbone interact. energy: -3.120 local terms energy: -172.938845 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -45.026 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: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -575.748680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748680 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.876 local terms energy: -169.676800 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -535.160853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.160853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160853 (E_RNA) where: Base-Base interactions energy: -366.136 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.626 local terms energy: -168.399716 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -476.238102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.238102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.238102 (E_RNA) where: Base-Base interactions energy: -319.169 where: short stacking energy: -128.428 Base-Backbone interact. energy: -0.440 local terms energy: -156.629390 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -28.956 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -343.715672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.715672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.715672 (E_RNA) where: Base-Base interactions energy: -213.882 where: short stacking energy: -106.925 Base-Backbone interact. energy: 1.501 local terms energy: -131.334478 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -782.962648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.962648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.962648 (E_RNA) where: Base-Base interactions energy: -536.831 where: short stacking energy: -244.857 Base-Backbone interact. energy: -3.953 local terms energy: -242.178813 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -68.820 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: 301 Temperature: 0.950000 Total energy: -742.531395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.531395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.531395 (E_RNA) where: Base-Base interactions energy: -507.862 where: short stacking energy: -221.540 Base-Backbone interact. energy: -0.105 local terms energy: -234.564782 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -64.671 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: 301 Temperature: 1.000000 Total energy: -712.972351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.972351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.972351 (E_RNA) where: Base-Base interactions energy: -509.697 where: short stacking energy: -211.817 Base-Backbone interact. energy: -2.400 local terms energy: -200.875570 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -53.090 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -695.693018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.693018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.693018 (E_RNA) where: Base-Base interactions energy: -490.616 where: short stacking energy: -193.542 Base-Backbone interact. energy: -0.719 local terms energy: -204.358184 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -50.636 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -646.257373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.257373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.257373 (E_RNA) where: Base-Base interactions energy: -454.223 where: short stacking energy: -194.592 Base-Backbone interact. energy: 1.153 local terms energy: -193.187481 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -629.768269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.768269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.768269 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -169.024 Base-Backbone interact. energy: -3.876 local terms energy: -192.422682 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -605.042461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.042461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.042461 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -177.274 Base-Backbone interact. energy: 1.732 local terms energy: -196.696363 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -545.434804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.434804 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -164.416 Base-Backbone interact. energy: -1.013 local terms energy: -147.609653 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -463.011624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.011624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.011624 (E_RNA) where: Base-Base interactions energy: -301.751 where: short stacking energy: -136.356 Base-Backbone interact. energy: 1.271 local terms energy: -162.532115 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -359.568851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.568851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.568851 (E_RNA) where: Base-Base interactions energy: -220.350 where: short stacking energy: -101.315 Base-Backbone interact. energy: -0.911 local terms energy: -138.308087 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -776.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.149362 (E_RNA) where: Base-Base interactions energy: -548.456 where: short stacking energy: -247.994 Base-Backbone interact. energy: -0.732 local terms energy: -226.960911 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -37.047 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: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -744.689747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.689747 (E_RNA) where: Base-Base interactions energy: -517.006 where: short stacking energy: -233.245 Base-Backbone interact. energy: -0.483 local terms energy: -227.200677 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -62.501 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: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -725.258270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.258270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.258270 (E_RNA) where: Base-Base interactions energy: -522.197 where: short stacking energy: -204.181 Base-Backbone interact. energy: -0.086 local terms energy: -202.975170 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -692.036653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.036653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.036653 (E_RNA) where: Base-Base interactions energy: -484.954 where: short stacking energy: -203.011 Base-Backbone interact. energy: -0.953 local terms energy: -206.129734 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -628.489194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.489194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.489194 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -175.767 Base-Backbone interact. energy: 1.128 local terms energy: -196.677604 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -655.130301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.130301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.130301 (E_RNA) where: Base-Base interactions energy: -462.462 where: short stacking energy: -195.276 Base-Backbone interact. energy: -1.945 local terms energy: -190.723363 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -604.389202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.389202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.389202 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -183.548 Base-Backbone interact. energy: -0.325 local terms energy: -169.479554 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -48.358 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -537.803196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.803196 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -143.633 Base-Backbone interact. energy: 2.457 local terms energy: -158.005329 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -462.915400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.915400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.915400 (E_RNA) where: Base-Base interactions energy: -326.462 where: short stacking energy: -144.353 Base-Backbone interact. energy: -2.049 local terms energy: -134.404174 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -353.900163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.900163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.900163 (E_RNA) where: Base-Base interactions energy: -222.328 where: short stacking energy: -106.498 Base-Backbone interact. energy: 0.206 local terms energy: -131.777945 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -771.640894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.640894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.640894 (E_RNA) where: Base-Base interactions energy: -543.941 where: short stacking energy: -242.650 Base-Backbone interact. energy: -0.469 local terms energy: -227.230487 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -63.943 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: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -726.604030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.604030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.604030 (E_RNA) where: Base-Base interactions energy: -508.663 where: short stacking energy: -211.431 Base-Backbone interact. energy: 0.362 local terms energy: -218.303617 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -55.769 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: 303 Temperature: 1.000000 Total energy: -730.758773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.758773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.758773 (E_RNA) where: Base-Base interactions energy: -505.512 where: short stacking energy: -226.137 Base-Backbone interact. energy: -0.717 local terms energy: -224.530217 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -67.755 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: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -647.468865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.468865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.468865 (E_RNA) where: Base-Base interactions energy: -449.230 where: short stacking energy: -178.121 Base-Backbone interact. energy: -2.133 local terms energy: -196.106335 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -46.991 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: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -704.720132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.720132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.720132 (E_RNA) where: Base-Base interactions energy: -499.219 where: short stacking energy: -202.207 Base-Backbone interact. energy: -0.870 local terms energy: -204.630351 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -637.723423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.723423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.723423 (E_RNA) where: Base-Base interactions energy: -444.638 where: short stacking energy: -191.888 Base-Backbone interact. energy: -2.423 local terms energy: -190.662752 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -37.365 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -621.444425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.444425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.444425 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -183.428 Base-Backbone interact. energy: -0.264 local terms energy: -175.958342 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -558.876303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.876303 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -166.706 Base-Backbone interact. energy: -1.672 local terms energy: -176.711596 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -40.721 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: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -461.351528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.351528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.351528 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -144.981 Base-Backbone interact. energy: -1.425 local terms energy: -136.268167 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -372.024364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.024364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.024364 (E_RNA) where: Base-Base interactions energy: -225.085 where: short stacking energy: -119.560 Base-Backbone interact. energy: -0.357 local terms energy: -146.582364 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -763.136308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.136308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.136308 (E_RNA) where: Base-Base interactions energy: -533.708 where: short stacking energy: -239.140 Base-Backbone interact. energy: -0.992 local terms energy: -228.436918 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -64.752 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: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -719.869520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.869520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.869520 (E_RNA) where: Base-Base interactions energy: -508.285 where: short stacking energy: -215.711 Base-Backbone interact. energy: 0.477 local terms energy: -212.060787 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -728.348392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.348392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.348392 (E_RNA) where: Base-Base interactions energy: -489.968 where: short stacking energy: -215.820 Base-Backbone interact. energy: 0.170 local terms energy: -238.550839 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -64.524 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -672.742116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.742116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.742116 (E_RNA) where: Base-Base interactions energy: -460.949 where: short stacking energy: -186.658 Base-Backbone interact. energy: -1.580 local terms energy: -210.213639 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -49.154 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: 304 Temperature: 1.100000 Total energy: -661.913995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.913995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.913995 (E_RNA) where: Base-Base interactions energy: -468.424 where: short stacking energy: -194.833 Base-Backbone interact. energy: -1.847 local terms energy: -191.643224 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -641.166183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.166183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.166183 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -197.693 Base-Backbone interact. energy: -1.909 local terms energy: -195.364504 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -595.108281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.108281 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -175.496 Base-Backbone interact. energy: -1.383 local terms energy: -177.177628 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -39.800 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: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -538.531173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.531173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.531173 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.927 local terms energy: -171.940158 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -477.577946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.577946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.577946 (E_RNA) where: Base-Base interactions energy: -312.878 where: short stacking energy: -134.708 Base-Backbone interact. energy: -1.868 local terms energy: -162.832380 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -326.182124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.182124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.182124 (E_RNA) where: Base-Base interactions energy: -202.943 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.091 local terms energy: -123.148306 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -780.382397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.382397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.382397 (E_RNA) where: Base-Base interactions energy: -550.084 where: short stacking energy: -244.317 Base-Backbone interact. energy: 1.154 local terms energy: -231.453005 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -65.896 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: 305 Temperature: 0.950000 Total energy: -726.578526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.578526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.578526 (E_RNA) where: Base-Base interactions energy: -525.437 where: short stacking energy: -222.554 Base-Backbone interact. energy: 1.182 local terms energy: -202.322731 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -726.573240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.573240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.573240 (E_RNA) where: Base-Base interactions energy: -505.401 where: short stacking energy: -228.566 Base-Backbone interact. energy: -0.398 local terms energy: -220.773843 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -647.478251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.478251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.478251 (E_RNA) where: Base-Base interactions energy: -461.954 where: short stacking energy: -195.828 Base-Backbone interact. energy: -1.981 local terms energy: -183.543537 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -20.722 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -644.411698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.411698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.411698 (E_RNA) where: Base-Base interactions energy: -461.837 where: short stacking energy: -178.610 Base-Backbone interact. energy: -1.122 local terms energy: -181.451752 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -613.290176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.290176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.290176 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -165.865 Base-Backbone interact. energy: -1.197 local terms energy: -179.685321 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -40.900 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -622.780917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.780917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.780917 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -198.226 Base-Backbone interact. energy: 0.752 local terms energy: -179.932871 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -544.968103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.968103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968103 (E_RNA) where: Base-Base interactions energy: -375.851 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.583 local terms energy: -168.534819 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -461.810292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.810292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.810292 (E_RNA) where: Base-Base interactions energy: -311.054 where: short stacking energy: -133.531 Base-Backbone interact. energy: 2.879 local terms energy: -153.634860 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -354.988360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.988360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.988360 (E_RNA) where: Base-Base interactions energy: -209.887 where: short stacking energy: -105.384 Base-Backbone interact. energy: 4.196 local terms energy: -149.297086 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -741.838500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.838500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.838500 (E_RNA) where: Base-Base interactions energy: -521.937 where: short stacking energy: -216.874 Base-Backbone interact. energy: -1.424 local terms energy: -218.477776 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -27.937 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: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -754.076408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.076408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.076408 (E_RNA) where: Base-Base interactions energy: -534.301 where: short stacking energy: -243.511 Base-Backbone interact. energy: -1.284 local terms energy: -218.491481 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -66.211 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -709.905253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.905253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.905253 (E_RNA) where: Base-Base interactions energy: -488.710 where: short stacking energy: -215.190 Base-Backbone interact. energy: 0.045 local terms energy: -221.240142 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -663.496062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.496062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.496062 (E_RNA) where: Base-Base interactions energy: -462.750 where: short stacking energy: -200.609 Base-Backbone interact. energy: -2.181 local terms energy: -198.565172 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.627 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -654.901418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.901418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.901418 (E_RNA) where: Base-Base interactions energy: -471.099 where: short stacking energy: -184.920 Base-Backbone interact. energy: -1.899 local terms energy: -181.903727 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.930 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -631.283355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.283355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.283355 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -180.289 Base-Backbone interact. energy: -1.465 local terms energy: -184.840252 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -40.061 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -632.660100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.660100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.660100 (E_RNA) where: Base-Base interactions energy: -435.699 where: short stacking energy: -183.632 Base-Backbone interact. energy: -1.493 local terms energy: -195.467945 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -584.834866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.834866 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -179.971 Base-Backbone interact. energy: -0.823 local terms energy: -175.536302 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -464.516458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.516458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.516458 (E_RNA) where: Base-Base interactions energy: -307.534 where: short stacking energy: -138.755 Base-Backbone interact. energy: 0.003 local terms energy: -156.985534 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -339.386278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.386278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.386278 (E_RNA) where: Base-Base interactions energy: -214.134 where: short stacking energy: -105.446 Base-Backbone interact. energy: 1.907 local terms energy: -127.159085 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -736.212626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.212626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.212626 (E_RNA) where: Base-Base interactions energy: -529.406 where: short stacking energy: -227.982 Base-Backbone interact. energy: -0.849 local terms energy: -205.957353 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -746.776191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.776191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.776191 (E_RNA) where: Base-Base interactions energy: -509.351 where: short stacking energy: -221.120 Base-Backbone interact. energy: -1.731 local terms energy: -235.694102 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -740.794263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.794263 (E_RNA) where: Base-Base interactions energy: -524.834 where: short stacking energy: -239.114 Base-Backbone interact. energy: 0.166 local terms energy: -216.125549 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -66.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -674.194468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.194468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.194468 (E_RNA) where: Base-Base interactions energy: -477.940 where: short stacking energy: -198.765 Base-Backbone interact. energy: -5.054 local terms energy: -191.200584 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -668.573027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.573027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.573027 (E_RNA) where: Base-Base interactions energy: -467.190 where: short stacking energy: -187.863 Base-Backbone interact. energy: -1.145 local terms energy: -200.237340 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -41.562 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -645.291142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.291142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.291142 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -185.314 Base-Backbone interact. energy: 1.266 local terms energy: -203.717602 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -624.410063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.410063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.410063 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -161.273 Base-Backbone interact. energy: 0.284 local terms energy: -185.148078 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -38.315 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -573.245832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245832 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -165.328 Base-Backbone interact. energy: -1.168 local terms energy: -184.422349 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -450.210722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.210722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.210722 (E_RNA) where: Base-Base interactions energy: -306.955 where: short stacking energy: -140.556 Base-Backbone interact. energy: -0.877 local terms energy: -142.378769 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -350.248450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.248450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.248450 (E_RNA) where: Base-Base interactions energy: -222.771 where: short stacking energy: -103.505 Base-Backbone interact. energy: 1.281 local terms energy: -128.758121 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -760.488155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.488155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.488155 (E_RNA) where: Base-Base interactions energy: -531.486 where: short stacking energy: -224.396 Base-Backbone interact. energy: -1.413 local terms energy: -227.588469 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -720.170690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.170690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.170690 (E_RNA) where: Base-Base interactions energy: -514.417 where: short stacking energy: -216.774 Base-Backbone interact. energy: -1.769 local terms energy: -203.984683 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -696.882193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.882193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.882193 (E_RNA) where: Base-Base interactions energy: -468.748 where: short stacking energy: -202.637 Base-Backbone interact. energy: -3.789 local terms energy: -224.344643 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -708.779707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.779707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.779707 (E_RNA) where: Base-Base interactions energy: -494.958 where: short stacking energy: -230.171 Base-Backbone interact. energy: -0.106 local terms energy: -213.716001 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -64.757 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -686.129200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.129200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.129200 (E_RNA) where: Base-Base interactions energy: -488.109 where: short stacking energy: -208.310 Base-Backbone interact. energy: -1.111 local terms energy: -196.909565 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -53.165 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: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -643.541986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.541986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.541986 (E_RNA) where: Base-Base interactions energy: -453.778 where: short stacking energy: -185.497 Base-Backbone interact. energy: -0.379 local terms energy: -189.384628 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -615.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.379186 (E_RNA) where: Base-Base interactions energy: -458.788 where: short stacking energy: -165.842 Base-Backbone interact. energy: -1.335 local terms energy: -155.256563 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -580.998832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.998832 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -180.292 Base-Backbone interact. energy: -1.371 local terms energy: -176.590493 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -36.095 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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -369.562577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.562577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.562577 (E_RNA) where: Base-Base interactions energy: -210.296 where: short stacking energy: -112.436 Base-Backbone interact. energy: -1.204 local terms energy: -158.061788 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -456.287411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.287411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.287411 (E_RNA) where: Base-Base interactions energy: -296.849 where: short stacking energy: -133.019 Base-Backbone interact. energy: -0.851 local terms energy: -158.587899 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -769.573592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.573592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.573592 (E_RNA) where: Base-Base interactions energy: -535.447 where: short stacking energy: -238.198 Base-Backbone interact. energy: -1.368 local terms energy: -232.758827 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -724.519477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.519477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.519477 (E_RNA) where: Base-Base interactions energy: -520.002 where: short stacking energy: -215.254 Base-Backbone interact. energy: 1.574 local terms energy: -206.091648 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -700.703514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.703514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.703514 (E_RNA) where: Base-Base interactions energy: -477.880 where: short stacking energy: -200.206 Base-Backbone interact. energy: -2.674 local terms energy: -220.150012 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -720.151474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.151474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.151474 (E_RNA) where: Base-Base interactions energy: -514.354 where: short stacking energy: -216.263 Base-Backbone interact. energy: -0.451 local terms energy: -205.345826 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -56.386 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -681.269736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.269736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.269736 (E_RNA) where: Base-Base interactions energy: -482.846 where: short stacking energy: -197.954 Base-Backbone interact. energy: -0.334 local terms energy: -198.089820 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -58.139 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -651.789687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.789687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.789687 (E_RNA) where: Base-Base interactions energy: -454.108 where: short stacking energy: -183.397 Base-Backbone interact. energy: -1.554 local terms energy: -196.128310 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -611.375100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.375100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.375100 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -176.650 Base-Backbone interact. energy: -1.771 local terms energy: -172.288355 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -550.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215647 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -151.865 Base-Backbone interact. energy: 1.979 local terms energy: -170.688149 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -357.681336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.681336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.681336 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -104.317 Base-Backbone interact. energy: 0.299 local terms energy: -148.965870 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -13.414 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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -460.525243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.525243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.525243 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -135.225 Base-Backbone interact. energy: -1.408 local terms energy: -142.913293 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -764.674904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.674904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.674904 (E_RNA) where: Base-Base interactions energy: -527.469 where: short stacking energy: -224.871 Base-Backbone interact. energy: -0.148 local terms energy: -237.057833 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -66.658 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: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -728.983373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.983373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.983373 (E_RNA) where: Base-Base interactions energy: -509.866 where: short stacking energy: -227.509 Base-Backbone interact. energy: -1.254 local terms energy: -217.863662 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -729.013111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.013111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.013111 (E_RNA) where: Base-Base interactions energy: -510.175 where: short stacking energy: -227.117 Base-Backbone interact. energy: 0.363 local terms energy: -219.200520 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -656.752702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.752702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.752702 (E_RNA) where: Base-Base interactions energy: -462.709 where: short stacking energy: -190.203 Base-Backbone interact. energy: -0.881 local terms energy: -193.162726 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -52.324 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -698.137013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.137013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.137013 (E_RNA) where: Base-Base interactions energy: -487.802 where: short stacking energy: -215.043 Base-Backbone interact. energy: -0.211 local terms energy: -210.124520 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -643.940863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.940863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.940863 (E_RNA) where: Base-Base interactions energy: -461.368 where: short stacking energy: -193.775 Base-Backbone interact. energy: 0.794 local terms energy: -183.366563 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -604.936390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.936390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936390 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -183.951 Base-Backbone interact. energy: 0.508 local terms energy: -174.918514 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -583.237635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237635 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -186.574 Base-Backbone interact. energy: -1.530 local terms energy: -185.271026 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -482.949663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.949663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.949663 (E_RNA) where: Base-Base interactions energy: -323.465 where: short stacking energy: -150.172 Base-Backbone interact. energy: 0.081 local terms energy: -159.565725 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -23.734 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: 310 Temperature: 1.350000 Total energy: -355.875426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.875426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.875426 (E_RNA) where: Base-Base interactions energy: -221.238 where: short stacking energy: -107.715 Base-Backbone interact. energy: -1.761 local terms energy: -132.876541 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -766.645904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.645904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.645904 (E_RNA) where: Base-Base interactions energy: -531.932 where: short stacking energy: -245.126 Base-Backbone interact. energy: -2.706 local terms energy: -232.007538 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -33.478 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -743.887407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.887407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.887407 (E_RNA) where: Base-Base interactions energy: -521.538 where: short stacking energy: -220.684 Base-Backbone interact. energy: -0.825 local terms energy: -221.524795 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -59.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -711.496713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.496713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.496713 (E_RNA) where: Base-Base interactions energy: -490.231 where: short stacking energy: -208.201 Base-Backbone interact. energy: -0.645 local terms energy: -220.620817 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -32.945 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: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -702.507642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.507642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.507642 (E_RNA) where: Base-Base interactions energy: -494.442 where: short stacking energy: -205.121 Base-Backbone interact. energy: 0.651 local terms energy: -208.716576 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -642.755276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.755276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.755276 (E_RNA) where: Base-Base interactions energy: -455.662 where: short stacking energy: -192.371 Base-Backbone interact. energy: -1.954 local terms energy: -185.139759 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -642.044696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.044696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.044696 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -182.751 Base-Backbone interact. energy: -2.452 local terms energy: -197.112067 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -594.188314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.188314 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.597 local terms energy: -192.106353 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -565.160887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.160887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160887 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -168.419 Base-Backbone interact. energy: -2.485 local terms energy: -166.876372 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -463.322893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.322893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.322893 (E_RNA) where: Base-Base interactions energy: -310.837 where: short stacking energy: -126.216 Base-Backbone interact. energy: -1.679 local terms energy: -150.807340 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -20.850 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: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -347.600481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600481 (E_RNA) where: Base-Base interactions energy: -215.991 where: short stacking energy: -101.916 Base-Backbone interact. energy: -0.625 local terms energy: -130.984260 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -775.538267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.538267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.538267 (E_RNA) where: Base-Base interactions energy: -544.076 where: short stacking energy: -238.538 Base-Backbone interact. energy: -0.214 local terms energy: -231.248753 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -68.609 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: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -757.995552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.995552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.995552 (E_RNA) where: Base-Base interactions energy: -542.868 where: short stacking energy: -228.906 Base-Backbone interact. energy: 2.225 local terms energy: -217.352142 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -726.076201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.076201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.076201 (E_RNA) where: Base-Base interactions energy: -505.316 where: short stacking energy: -226.945 Base-Backbone interact. energy: -1.115 local terms energy: -219.645930 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -699.324165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.324165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.324165 (E_RNA) where: Base-Base interactions energy: -500.632 where: short stacking energy: -211.676 Base-Backbone interact. energy: 0.293 local terms energy: -198.985367 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -57.690 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -652.730282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.730282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.730282 (E_RNA) where: Base-Base interactions energy: -456.040 where: short stacking energy: -191.344 Base-Backbone interact. energy: -2.042 local terms energy: -194.647475 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -44.528 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -649.486120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.486120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.486120 (E_RNA) where: Base-Base interactions energy: -446.676 where: short stacking energy: -183.944 Base-Backbone interact. energy: 0.805 local terms energy: -203.614609 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -594.553857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.553857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553857 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -172.974 Base-Backbone interact. energy: -1.058 local terms energy: -181.754659 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -43.630 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: 312 Temperature: 1.250000 Total energy: -551.611282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.611282 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.647 local terms energy: -172.120242 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -455.297327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.297327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.297327 (E_RNA) where: Base-Base interactions energy: -318.103 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.554 local terms energy: -136.640228 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -338.653817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.653817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.653817 (E_RNA) where: Base-Base interactions energy: -194.518 where: short stacking energy: -91.853 Base-Backbone interact. energy: 0.020 local terms energy: -144.156231 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -778.812936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.812936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.812936 (E_RNA) where: Base-Base interactions energy: -529.539 where: short stacking energy: -235.651 Base-Backbone interact. energy: -3.796 local terms energy: -245.478011 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -740.379411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.379411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.379411 (E_RNA) where: Base-Base interactions energy: -509.343 where: short stacking energy: -244.041 Base-Backbone interact. energy: -0.224 local terms energy: -230.812338 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -35.714 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: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -743.093499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.093499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.093499 (E_RNA) where: Base-Base interactions energy: -533.693 where: short stacking energy: -227.441 Base-Backbone interact. energy: -0.487 local terms energy: -208.913637 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -659.511272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.511272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.511272 (E_RNA) where: Base-Base interactions energy: -460.462 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.683 local terms energy: -198.367007 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -46.740 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -668.793203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.793203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.793203 (E_RNA) where: Base-Base interactions energy: -465.887 where: short stacking energy: -196.438 Base-Backbone interact. energy: 0.375 local terms energy: -203.280453 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -599.870848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.870848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870848 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.653 local terms energy: -185.351079 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -605.156370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156370 (E_RNA) where: Base-Base interactions energy: -431.630 where: short stacking energy: -184.947 Base-Backbone interact. energy: -0.395 local terms energy: -173.131058 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -41.470 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -570.750502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.750502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.750502 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -161.740 Base-Backbone interact. energy: 0.874 local terms energy: -186.940256 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -439.616018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.616018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.616018 (E_RNA) where: Base-Base interactions energy: -286.202 where: short stacking energy: -117.199 Base-Backbone interact. energy: 0.038 local terms energy: -153.452355 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -20.282 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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -361.732775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.732775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.732775 (E_RNA) where: Base-Base interactions energy: -218.008 where: short stacking energy: -114.395 Base-Backbone interact. energy: -1.321 local terms energy: -142.404140 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -20.259 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -774.297749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.297749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.297749 (E_RNA) where: Base-Base interactions energy: -526.128 where: short stacking energy: -235.006 Base-Backbone interact. energy: -1.849 local terms energy: -246.321172 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -740.054165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.054165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.054165 (E_RNA) where: Base-Base interactions energy: -515.038 where: short stacking energy: -231.038 Base-Backbone interact. energy: 0.239 local terms energy: -225.255510 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -65.224 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -725.945135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.945135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.945135 (E_RNA) where: Base-Base interactions energy: -511.452 where: short stacking energy: -231.481 Base-Backbone interact. energy: -0.379 local terms energy: -214.114689 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -61.805 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -670.223659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.223659 (E_RNA) where: Base-Base interactions energy: -459.395 where: short stacking energy: -196.207 Base-Backbone interact. energy: -1.410 local terms energy: -209.418915 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -670.423409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.423409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.423409 (E_RNA) where: Base-Base interactions energy: -473.129 where: short stacking energy: -185.211 Base-Backbone interact. energy: -0.391 local terms energy: -196.903381 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -619.561474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.561474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.561474 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -183.757 Base-Backbone interact. energy: -1.116 local terms energy: -174.717957 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -597.705457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.705457 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -178.473 Base-Backbone interact. energy: -1.052 local terms energy: -166.859504 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -578.783957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783957 (E_RNA) where: Base-Base interactions energy: -402.267 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.911 local terms energy: -175.606149 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -39.619 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -465.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.303876 (E_RNA) where: Base-Base interactions energy: -324.288 where: short stacking energy: -135.990 Base-Backbone interact. energy: 1.165 local terms energy: -142.180775 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -344.410163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.410163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.410163 (E_RNA) where: Base-Base interactions energy: -205.525 where: short stacking energy: -97.370 Base-Backbone interact. energy: 0.716 local terms energy: -139.601703 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -777.058100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.058100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.058100 (E_RNA) where: Base-Base interactions energy: -549.002 where: short stacking energy: -242.976 Base-Backbone interact. energy: -1.124 local terms energy: -226.931871 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -759.764699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.764699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.764699 (E_RNA) where: Base-Base interactions energy: -521.471 where: short stacking energy: -227.920 Base-Backbone interact. energy: -0.684 local terms energy: -237.610050 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -716.276846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.276846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.276846 (E_RNA) where: Base-Base interactions energy: -511.048 where: short stacking energy: -215.114 Base-Backbone interact. energy: -1.414 local terms energy: -203.815003 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -695.320889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.320889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.320889 (E_RNA) where: Base-Base interactions energy: -481.966 where: short stacking energy: -210.981 Base-Backbone interact. energy: -0.650 local terms energy: -212.705037 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -649.481323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.481323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.481323 (E_RNA) where: Base-Base interactions energy: -447.062 where: short stacking energy: -190.454 Base-Backbone interact. energy: -1.958 local terms energy: -200.461309 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -45.635 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -631.729945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.729945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.729945 (E_RNA) where: Base-Base interactions energy: -445.857 where: short stacking energy: -170.660 Base-Backbone interact. energy: -2.902 local terms energy: -182.970721 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -43.830 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -593.241314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241314 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -177.691 Base-Backbone interact. energy: -0.505 local terms energy: -184.214940 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -569.387492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387492 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -169.207 Base-Backbone interact. energy: 0.151 local terms energy: -169.272869 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -435.798047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.798047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.798047 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.851 local terms energy: -148.644736 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -339.771430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.771430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.771430 (E_RNA) where: Base-Base interactions energy: -218.126 where: short stacking energy: -108.120 Base-Backbone interact. energy: 1.872 local terms energy: -123.517537 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -788.376489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.376489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.376489 (E_RNA) where: Base-Base interactions energy: -552.388 where: short stacking energy: -249.554 Base-Backbone interact. energy: -2.392 local terms energy: -233.595965 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -70.497 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -755.827277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.827277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.827277 (E_RNA) where: Base-Base interactions energy: -536.431 where: short stacking energy: -223.592 Base-Backbone interact. energy: -1.009 local terms energy: -218.387348 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -63.701 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -729.344350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.344350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.344350 (E_RNA) where: Base-Base interactions energy: -491.468 where: short stacking energy: -212.127 Base-Backbone interact. energy: -0.264 local terms energy: -237.612131 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -36.888 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -708.959996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.959996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.959996 (E_RNA) where: Base-Base interactions energy: -496.105 where: short stacking energy: -211.592 Base-Backbone interact. energy: 0.205 local terms energy: -213.060251 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -664.433225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.433225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.433225 (E_RNA) where: Base-Base interactions energy: -466.881 where: short stacking energy: -187.845 Base-Backbone interact. energy: 0.007 local terms energy: -197.559793 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -49.697 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: 316 Temperature: 1.150000 Total energy: -630.386179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.386179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.386179 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -171.253 Base-Backbone interact. energy: -1.106 local terms energy: -200.351153 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -568.491789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.491789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491789 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.310 local terms energy: -194.735548 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -557.630867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.630867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630867 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -145.286 Base-Backbone interact. energy: -0.399 local terms energy: -166.375603 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -354.540570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.540570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.540570 (E_RNA) where: Base-Base interactions energy: -219.739 where: short stacking energy: -107.802 Base-Backbone interact. energy: -0.925 local terms energy: -133.875964 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -414.961471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.961471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.961471 (E_RNA) where: Base-Base interactions energy: -272.400 where: short stacking energy: -110.393 Base-Backbone interact. energy: -0.133 local terms energy: -142.428452 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -766.067169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.067169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.067169 (E_RNA) where: Base-Base interactions energy: -545.420 where: short stacking energy: -240.829 Base-Backbone interact. energy: -2.498 local terms energy: -218.149548 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -735.181592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.181592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.181592 (E_RNA) where: Base-Base interactions energy: -513.042 where: short stacking energy: -222.842 Base-Backbone interact. energy: -1.674 local terms energy: -220.465079 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -738.980370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.980370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.980370 (E_RNA) where: Base-Base interactions energy: -510.873 where: short stacking energy: -228.191 Base-Backbone interact. energy: 0.440 local terms energy: -228.546836 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -668.648179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.648179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.648179 (E_RNA) where: Base-Base interactions energy: -473.651 where: short stacking energy: -202.842 Base-Backbone interact. energy: -1.539 local terms energy: -193.457709 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -56.526 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: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -648.507869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.507869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.507869 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -190.688 Base-Backbone interact. energy: -1.728 local terms energy: -203.564385 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -590.667180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667180 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.415 local terms energy: -176.846593 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -39.960 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: 317 Temperature: 1.200000 Total energy: -541.897699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897699 (E_RNA) where: Base-Base interactions energy: -366.137 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.601 local terms energy: -175.159795 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -547.644834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.644834 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -153.703 Base-Backbone interact. energy: -1.185 local terms energy: -175.648361 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -39.143 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -362.753065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.753065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.753065 (E_RNA) where: Base-Base interactions energy: -222.763 where: short stacking energy: -110.108 Base-Backbone interact. energy: -1.648 local terms energy: -138.341350 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -444.434692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.434692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.434692 (E_RNA) where: Base-Base interactions energy: -303.747 where: short stacking energy: -124.090 Base-Backbone interact. energy: -0.853 local terms energy: -139.834984 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -767.899886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.899886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.899886 (E_RNA) where: Base-Base interactions energy: -540.175 where: short stacking energy: -234.898 Base-Backbone interact. energy: -1.236 local terms energy: -226.488919 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -740.517690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.517690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.517690 (E_RNA) where: Base-Base interactions energy: -538.628 where: short stacking energy: -217.010 Base-Backbone interact. energy: -0.615 local terms energy: -201.275013 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -725.212802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.212802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.212802 (E_RNA) where: Base-Base interactions energy: -499.516 where: short stacking energy: -222.074 Base-Backbone interact. energy: -0.389 local terms energy: -225.307477 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -694.324732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.324732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.324732 (E_RNA) where: Base-Base interactions energy: -490.047 where: short stacking energy: -198.140 Base-Backbone interact. energy: -0.661 local terms energy: -203.616098 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -53.327 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: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -619.338252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.338252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.338252 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -183.514 Base-Backbone interact. energy: -1.447 local terms energy: -195.252805 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -40.413 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -639.499416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.499416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.499416 (E_RNA) where: Base-Base interactions energy: -456.135 where: short stacking energy: -191.769 Base-Backbone interact. energy: -1.917 local terms energy: -181.447194 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -581.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931565 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -179.492 Base-Backbone interact. energy: -1.832 local terms energy: -184.873600 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -44.511 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: 318 Temperature: 1.250000 Total energy: -563.454477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.454477 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -165.062 Base-Backbone interact. energy: -1.783 local terms energy: -154.495800 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -464.906838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.906838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.906838 (E_RNA) where: Base-Base interactions energy: -309.407 where: short stacking energy: -137.317 Base-Backbone interact. energy: -1.559 local terms energy: -153.941397 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -29.496 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -347.510400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.510400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.510400 (E_RNA) where: Base-Base interactions energy: -204.374 where: short stacking energy: -101.709 Base-Backbone interact. energy: -0.053 local terms energy: -143.082845 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -770.648953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.648953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.648953 (E_RNA) where: Base-Base interactions energy: -526.585 where: short stacking energy: -232.298 Base-Backbone interact. energy: -0.759 local terms energy: -243.304375 where: bonds (distance) C4'-P energy: -46.839 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -70.294 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: 319 Temperature: 0.950000 Total energy: -750.594439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.594439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.594439 (E_RNA) where: Base-Base interactions energy: -521.171 where: short stacking energy: -239.190 Base-Backbone interact. energy: -0.347 local terms energy: -229.076735 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -51.035 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -62.605 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -721.846280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.846280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.846280 (E_RNA) where: Base-Base interactions energy: -517.897 where: short stacking energy: -206.402 Base-Backbone interact. energy: -0.372 local terms energy: -203.577279 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -51.203 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -683.232692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.232692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.232692 (E_RNA) where: Base-Base interactions energy: -481.518 where: short stacking energy: -200.527 Base-Backbone interact. energy: 2.847 local terms energy: -204.561588 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -607.750928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.750928 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.001 local terms energy: -193.456998 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -628.487911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.487911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.487911 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -171.097 Base-Backbone interact. energy: -1.450 local terms energy: -196.250878 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -569.649210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649210 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -159.217 Base-Backbone interact. energy: -2.034 local terms energy: -177.556113 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -548.200584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200584 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -159.208 Base-Backbone interact. energy: -1.546 local terms energy: -169.101610 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -447.467882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.467882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.467882 (E_RNA) where: Base-Base interactions energy: -292.497 where: short stacking energy: -121.500 Base-Backbone interact. energy: -0.762 local terms energy: -154.208777 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -17.793 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: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -319.415060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.415060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.415060 (E_RNA) where: Base-Base interactions energy: -191.249 where: short stacking energy: -97.872 Base-Backbone interact. energy: -1.018 local terms energy: -127.148653 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -774.241311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.241311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.241311 (E_RNA) where: Base-Base interactions energy: -535.989 where: short stacking energy: -233.052 Base-Backbone interact. energy: -0.787 local terms energy: -237.465104 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -742.729072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.729072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.729072 (E_RNA) where: Base-Base interactions energy: -506.917 where: short stacking energy: -218.387 Base-Backbone interact. energy: -0.309 local terms energy: -235.503095 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -31.961 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -716.233383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.233383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.233383 (E_RNA) where: Base-Base interactions energy: -498.769 where: short stacking energy: -196.995 Base-Backbone interact. energy: -0.998 local terms energy: -216.466696 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -31.711 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: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -682.169992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.169992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.169992 (E_RNA) where: Base-Base interactions energy: -490.394 where: short stacking energy: -201.229 Base-Backbone interact. energy: -0.976 local terms energy: -190.799944 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -43.474 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -672.296223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.296223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.296223 (E_RNA) where: Base-Base interactions energy: -470.728 where: short stacking energy: -191.646 Base-Backbone interact. energy: -3.605 local terms energy: -197.963587 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -614.466067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.466067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.466067 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -185.696 Base-Backbone interact. energy: -1.081 local terms energy: -173.941769 where: bonds (distance) C4'-P energy: -34.706 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.793 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: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.223936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223936 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -173.826 Base-Backbone interact. energy: -1.529 local terms energy: -175.809293 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -544.141918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.141918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141918 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.230 local terms energy: -158.896815 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -25.448 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -469.982421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.982421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.982421 (E_RNA) where: Base-Base interactions energy: -305.391 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.617 local terms energy: -163.973721 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -31.682 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -340.639572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.639572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.639572 (E_RNA) where: Base-Base interactions energy: -212.106 where: short stacking energy: -102.015 Base-Backbone interact. energy: 1.590 local terms energy: -130.123521 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -9.768 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -778.901677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.901677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.901677 (E_RNA) where: Base-Base interactions energy: -541.348 where: short stacking energy: -229.942 Base-Backbone interact. energy: -1.093 local terms energy: -236.460355 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -71.062 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -760.101271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.101271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.101271 (E_RNA) where: Base-Base interactions energy: -530.115 where: short stacking energy: -247.645 Base-Backbone interact. energy: -0.875 local terms energy: -229.110549 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -66.571 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -719.258864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.258864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.258864 (E_RNA) where: Base-Base interactions energy: -511.472 where: short stacking energy: -208.611 Base-Backbone interact. energy: 0.067 local terms energy: -207.853799 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -672.512705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.512705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.512705 (E_RNA) where: Base-Base interactions energy: -478.984 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.481 local terms energy: -193.047408 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -45.921 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -676.751941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.751941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.751941 (E_RNA) where: Base-Base interactions energy: -479.100 where: short stacking energy: -202.472 Base-Backbone interact. energy: -0.774 local terms energy: -196.877545 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -54.641 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -579.464095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.464095 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.724 local terms energy: -179.981952 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -583.247421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247421 (E_RNA) where: Base-Base interactions energy: -395.232 where: short stacking energy: -156.492 Base-Backbone interact. energy: -1.189 local terms energy: -186.827191 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -555.644447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.644447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644447 (E_RNA) where: Base-Base interactions energy: -386.134 where: short stacking energy: -159.696 Base-Backbone interact. energy: -2.247 local terms energy: -167.263390 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -475.887095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887095 (E_RNA) where: Base-Base interactions energy: -308.238 where: short stacking energy: -127.174 Base-Backbone interact. energy: -1.782 local terms energy: -165.867570 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -337.442449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.442449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.442449 (E_RNA) where: Base-Base interactions energy: -191.423 where: short stacking energy: -93.466 Base-Backbone interact. energy: -1.380 local terms energy: -144.639599 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -783.284058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.284058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.284058 (E_RNA) where: Base-Base interactions energy: -547.840 where: short stacking energy: -247.976 Base-Backbone interact. energy: 1.767 local terms energy: -237.211405 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -68.726 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -757.116976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.116976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.116976 (E_RNA) where: Base-Base interactions energy: -516.608 where: short stacking energy: -222.890 Base-Backbone interact. energy: -0.220 local terms energy: -240.289101 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -709.955792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.955792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.955792 (E_RNA) where: Base-Base interactions energy: -506.325 where: short stacking energy: -215.769 Base-Backbone interact. energy: -2.172 local terms energy: -201.459337 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -52.785 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: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -691.797842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.797842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.797842 (E_RNA) where: Base-Base interactions energy: -493.353 where: short stacking energy: -212.396 Base-Backbone interact. energy: 0.068 local terms energy: -198.513003 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -655.705773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.705773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.705773 (E_RNA) where: Base-Base interactions energy: -456.987 where: short stacking energy: -179.247 Base-Backbone interact. energy: -3.073 local terms energy: -195.646014 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -579.150798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150798 (E_RNA) where: Base-Base interactions energy: -401.440 where: short stacking energy: -156.749 Base-Backbone interact. energy: -6.378 local terms energy: -171.332934 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -563.389811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.389811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.389811 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -154.261 Base-Backbone interact. energy: 0.793 local terms energy: -172.755682 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -32.450 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -582.291689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.291689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291689 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -172.525 Base-Backbone interact. energy: 0.004 local terms energy: -173.851845 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -487.677336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.677336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677336 (E_RNA) where: Base-Base interactions energy: -325.592 where: short stacking energy: -137.306 Base-Backbone interact. energy: -1.078 local terms energy: -161.007989 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -27.384 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: 322 Temperature: 1.350000 Total energy: -340.582765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.582765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.582765 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -90.236 Base-Backbone interact. energy: 3.278 local terms energy: -132.515337 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -779.992362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.992362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.992362 (E_RNA) where: Base-Base interactions energy: -550.138 where: short stacking energy: -254.093 Base-Backbone interact. energy: -0.851 local terms energy: -229.003308 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -761.425786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.425786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.425786 (E_RNA) where: Base-Base interactions energy: -528.137 where: short stacking energy: -242.884 Base-Backbone interact. energy: 1.942 local terms energy: -235.230409 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -70.511 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -706.892577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.892577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.892577 (E_RNA) where: Base-Base interactions energy: -495.751 where: short stacking energy: -204.476 Base-Backbone interact. energy: 0.806 local terms energy: -211.947505 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -672.700547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.700547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.700547 (E_RNA) where: Base-Base interactions energy: -476.368 where: short stacking energy: -202.064 Base-Backbone interact. energy: 1.957 local terms energy: -198.289765 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -658.753470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.753470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.753470 (E_RNA) where: Base-Base interactions energy: -452.897 where: short stacking energy: -197.623 Base-Backbone interact. energy: -1.591 local terms energy: -204.265498 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -586.746060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.746060 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -169.089 Base-Backbone interact. energy: -2.733 local terms energy: -182.377121 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -44.959 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.021538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021538 (E_RNA) where: Base-Base interactions energy: -395.918 where: short stacking energy: -163.465 Base-Backbone interact. energy: 0.342 local terms energy: -172.445594 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -577.254550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.254550 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -167.138 Base-Backbone interact. energy: -1.391 local terms energy: -160.550119 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -477.441316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.441316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.441316 (E_RNA) where: Base-Base interactions energy: -320.121 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.628 local terms energy: -156.691768 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -371.755868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.755868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.755868 (E_RNA) where: Base-Base interactions energy: -224.693 where: short stacking energy: -98.092 Base-Backbone interact. energy: -1.576 local terms energy: -145.487106 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -776.024938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.024938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.024938 (E_RNA) where: Base-Base interactions energy: -548.878 where: short stacking energy: -240.399 Base-Backbone interact. energy: -1.358 local terms energy: -225.789278 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -67.070 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: 324 Temperature: 0.950000 Total energy: -748.200875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.200875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.200875 (E_RNA) where: Base-Base interactions energy: -505.412 where: short stacking energy: -217.665 Base-Backbone interact. energy: -1.233 local terms energy: -241.555716 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -714.213015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.213015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.213015 (E_RNA) where: Base-Base interactions energy: -501.516 where: short stacking energy: -209.836 Base-Backbone interact. energy: -1.423 local terms energy: -211.274301 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -51.957 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -674.370528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.370528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.370528 (E_RNA) where: Base-Base interactions energy: -482.480 where: short stacking energy: -205.085 Base-Backbone interact. energy: -0.565 local terms energy: -191.325621 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -665.661202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.661202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.661202 (E_RNA) where: Base-Base interactions energy: -467.846 where: short stacking energy: -191.700 Base-Backbone interact. energy: 0.696 local terms energy: -198.511568 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -50.772 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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -583.023474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023474 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -175.735 Base-Backbone interact. energy: -1.996 local terms energy: -186.241638 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -554.467535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467535 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -157.937 Base-Backbone interact. energy: 0.328 local terms energy: -169.338969 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -571.285806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.285806 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -160.478 Base-Backbone interact. energy: -1.538 local terms energy: -165.641347 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -468.337335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.337335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.337335 (E_RNA) where: Base-Base interactions energy: -313.306 where: short stacking energy: -133.817 Base-Backbone interact. energy: -1.778 local terms energy: -153.253296 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -30.737 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: 324 Temperature: 1.350000 Total energy: -347.115922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.115922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.115922 (E_RNA) where: Base-Base interactions energy: -201.719 where: short stacking energy: -89.209 Base-Backbone interact. energy: -0.685 local terms energy: -144.711402 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -8.409 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -784.641328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.641328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.641328 (E_RNA) where: Base-Base interactions energy: -541.473 where: short stacking energy: -240.846 Base-Backbone interact. energy: -0.810 local terms energy: -242.358622 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -68.519 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: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -741.273582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.273582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.273582 (E_RNA) where: Base-Base interactions energy: -525.584 where: short stacking energy: -233.320 Base-Backbone interact. energy: -0.654 local terms energy: -215.036036 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -719.423371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.423371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.423371 (E_RNA) where: Base-Base interactions energy: -502.900 where: short stacking energy: -219.153 Base-Backbone interact. energy: -0.896 local terms energy: -215.627453 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -679.742095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.742095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.742095 (E_RNA) where: Base-Base interactions energy: -480.088 where: short stacking energy: -201.609 Base-Backbone interact. energy: 3.659 local terms energy: -203.313329 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -26.604 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: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -645.569142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.569142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.569142 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -181.616 Base-Backbone interact. energy: -3.883 local terms energy: -203.364464 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -603.576469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.576469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576469 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -184.839 Base-Backbone interact. energy: 1.495 local terms energy: -180.476911 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -570.573992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573992 (E_RNA) where: Base-Base interactions energy: -400.580 where: short stacking energy: -174.798 Base-Backbone interact. energy: -1.039 local terms energy: -168.955633 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -44.044 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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -581.846644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846644 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -166.452 Base-Backbone interact. energy: 0.302 local terms energy: -178.256725 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -436.598432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.598432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.598432 (E_RNA) where: Base-Base interactions energy: -288.960 where: short stacking energy: -119.576 Base-Backbone interact. energy: 0.853 local terms energy: -148.491654 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -16.233 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: 325 Temperature: 1.350000 Total energy: -345.853803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.853803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.853803 (E_RNA) where: Base-Base interactions energy: -189.719 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.303 local terms energy: -155.832135 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -23.432 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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -768.996186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.996186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.996186 (E_RNA) where: Base-Base interactions energy: -547.497 where: short stacking energy: -245.080 Base-Backbone interact. energy: -0.445 local terms energy: -221.054446 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -33.195 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -751.297117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.297117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.297117 (E_RNA) where: Base-Base interactions energy: -523.312 where: short stacking energy: -240.323 Base-Backbone interact. energy: -0.037 local terms energy: -227.947932 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -721.344506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.344506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.344506 (E_RNA) where: Base-Base interactions energy: -522.128 where: short stacking energy: -220.161 Base-Backbone interact. energy: -1.091 local terms energy: -198.125874 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -52.310 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -674.446441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.446441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.446441 (E_RNA) where: Base-Base interactions energy: -478.627 where: short stacking energy: -202.889 Base-Backbone interact. energy: 2.536 local terms energy: -198.355270 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -599.661711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661711 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.889 local terms energy: -191.155208 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -32.038 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -628.379082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.379082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.379082 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -183.730 Base-Backbone interact. energy: -2.038 local terms energy: -181.973876 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -607.824625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.824625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824625 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -171.192 Base-Backbone interact. energy: 3.817 local terms energy: -174.825261 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -560.815965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.815965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815965 (E_RNA) where: Base-Base interactions energy: -387.497 where: short stacking energy: -152.966 Base-Backbone interact. energy: -2.012 local terms energy: -171.307100 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -350.612253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.612253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.612253 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -97.669 Base-Backbone interact. energy: 5.414 local terms energy: -151.172345 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -461.404429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.404429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.404429 (E_RNA) where: Base-Base interactions energy: -316.386 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.267 local terms energy: -144.751018 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -776.952841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.952841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.952841 (E_RNA) where: Base-Base interactions energy: -543.362 where: short stacking energy: -242.357 Base-Backbone interact. energy: -3.086 local terms energy: -230.504856 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -752.061618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.061618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.061618 (E_RNA) where: Base-Base interactions energy: -520.997 where: short stacking energy: -233.305 Base-Backbone interact. energy: -0.130 local terms energy: -230.934060 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -704.997885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.997885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.997885 (E_RNA) where: Base-Base interactions energy: -506.869 where: short stacking energy: -204.363 Base-Backbone interact. energy: -1.268 local terms energy: -196.861039 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -700.617346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.617346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.617346 (E_RNA) where: Base-Base interactions energy: -490.645 where: short stacking energy: -225.684 Base-Backbone interact. energy: -0.192 local terms energy: -209.780354 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -53.740 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: 327 Temperature: 1.100000 Total energy: -600.797315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.797315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797315 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.607 local terms energy: -184.449167 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -606.327958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.327958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.327958 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -174.392 Base-Backbone interact. energy: 0.788 local terms energy: -183.548227 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -611.157140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.157140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.157140 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.834 local terms energy: -182.561635 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -556.430437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.430437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430437 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -167.611 Base-Backbone interact. energy: 3.167 local terms energy: -175.987869 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -355.559667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.559667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.559667 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -105.993 Base-Backbone interact. energy: -2.271 local terms energy: -120.236825 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -435.040342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.040342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.040342 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -115.098 Base-Backbone interact. energy: -2.042 local terms energy: -157.996583 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -767.499546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.499546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.499546 (E_RNA) where: Base-Base interactions energy: -543.676 where: short stacking energy: -235.941 Base-Backbone interact. energy: -1.398 local terms energy: -222.424932 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -746.684154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.684154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.684154 (E_RNA) where: Base-Base interactions energy: -517.332 where: short stacking energy: -232.772 Base-Backbone interact. energy: -0.799 local terms energy: -228.552730 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -699.047265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.047265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.047265 (E_RNA) where: Base-Base interactions energy: -491.513 where: short stacking energy: -202.190 Base-Backbone interact. energy: 0.071 local terms energy: -207.604485 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -701.894710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.894710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.894710 (E_RNA) where: Base-Base interactions energy: -499.000 where: short stacking energy: -217.853 Base-Backbone interact. energy: 0.797 local terms energy: -203.691363 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -59.425 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -643.556393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.556393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.556393 (E_RNA) where: Base-Base interactions energy: -456.397 where: short stacking energy: -187.311 Base-Backbone interact. energy: -1.791 local terms energy: -185.367673 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -44.323 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: 328 Temperature: 1.150000 Total energy: -610.529555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.529555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.529555 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -185.244 Base-Backbone interact. energy: -2.004 local terms energy: -182.045640 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -28.654 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -566.666232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666232 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.529 local terms energy: -166.565579 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -613.129310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.129310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.129310 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -180.769 Base-Backbone interact. energy: 0.390 local terms energy: -182.944478 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -46.093 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -417.277758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.277758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.277758 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -122.143 Base-Backbone interact. energy: 0.407 local terms energy: -144.051029 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -389.931139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.931139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.931139 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -124.562 Base-Backbone interact. energy: 1.757 local terms energy: -133.689725 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -779.290720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.290720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.290720 (E_RNA) where: Base-Base interactions energy: -543.164 where: short stacking energy: -238.605 Base-Backbone interact. energy: -0.040 local terms energy: -236.086584 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -70.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -770.233349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.233349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.233349 (E_RNA) where: Base-Base interactions energy: -527.638 where: short stacking energy: -225.007 Base-Backbone interact. energy: -1.678 local terms energy: -240.917337 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -716.145679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.145679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.145679 (E_RNA) where: Base-Base interactions energy: -510.400 where: short stacking energy: -210.013 Base-Backbone interact. energy: 0.589 local terms energy: -206.333971 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -689.853941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.853941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.853941 (E_RNA) where: Base-Base interactions energy: -493.604 where: short stacking energy: -196.309 Base-Backbone interact. energy: -0.749 local terms energy: -195.501206 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -50.283 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -632.054723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.054723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.054723 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -199.006 Base-Backbone interact. energy: -0.566 local terms energy: -196.775249 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -600.748436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.748436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.748436 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -180.824 Base-Backbone interact. energy: -1.072 local terms energy: -176.093105 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -579.892844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.892844 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -171.994 Base-Backbone interact. energy: -3.056 local terms energy: -173.932946 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -39.986 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -614.949931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.949931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.949931 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -184.396 Base-Backbone interact. energy: 2.086 local terms energy: -175.812666 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -437.213800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.213800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.213800 (E_RNA) where: Base-Base interactions energy: -288.396 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.043 local terms energy: -148.774348 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -373.951051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.951051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.951051 (E_RNA) where: Base-Base interactions energy: -218.624 where: short stacking energy: -106.482 Base-Backbone interact. energy: -0.356 local terms energy: -154.970731 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -796.417315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.417315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.417315 (E_RNA) where: Base-Base interactions energy: -553.663 where: short stacking energy: -241.232 Base-Backbone interact. energy: -0.435 local terms energy: -242.318880 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -72.362 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -759.223052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.223052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.223052 (E_RNA) where: Base-Base interactions energy: -540.138 where: short stacking energy: -232.393 Base-Backbone interact. energy: -0.540 local terms energy: -218.544758 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -67.870 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -693.025829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.025829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.025829 (E_RNA) where: Base-Base interactions energy: -488.911 where: short stacking energy: -193.542 Base-Backbone interact. energy: -0.773 local terms energy: -203.342541 where: bonds (distance) C4'-P energy: -41.325 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -697.221110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.221110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.221110 (E_RNA) where: Base-Base interactions energy: -497.311 where: short stacking energy: -216.013 Base-Backbone interact. energy: 1.064 local terms energy: -200.973498 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -635.802308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.802308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.802308 (E_RNA) where: Base-Base interactions energy: -447.484 where: short stacking energy: -186.576 Base-Backbone interact. energy: -1.947 local terms energy: -186.371754 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -593.810466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.810466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.810466 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -173.261 Base-Backbone interact. energy: 0.302 local terms energy: -181.581326 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -617.638187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.638187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.638187 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -186.942 Base-Backbone interact. energy: -2.503 local terms energy: -181.039128 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -581.639739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639739 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -165.085 Base-Backbone interact. energy: -1.014 local terms energy: -179.253750 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -454.086488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.086488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.086488 (E_RNA) where: Base-Base interactions energy: -304.014 where: short stacking energy: -133.515 Base-Backbone interact. energy: -1.798 local terms energy: -148.274016 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -276.705563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.705563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.705563 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -77.321 Base-Backbone interact. energy: 1.698 local terms energy: -121.419131 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -779.847458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.847458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.847458 (E_RNA) where: Base-Base interactions energy: -542.064 where: short stacking energy: -245.974 Base-Backbone interact. energy: -0.749 local terms energy: -237.033871 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -756.009874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.009874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.009874 (E_RNA) where: Base-Base interactions energy: -536.231 where: short stacking energy: -235.830 Base-Backbone interact. energy: -0.591 local terms energy: -219.186977 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -66.482 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: 331 Temperature: 1.000000 Total energy: -702.466724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.466724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.466724 (E_RNA) where: Base-Base interactions energy: -507.125 where: short stacking energy: -215.098 Base-Backbone interact. energy: 0.154 local terms energy: -195.496154 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -54.259 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -689.618200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.618200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.618200 (E_RNA) where: Base-Base interactions energy: -503.117 where: short stacking energy: -220.011 Base-Backbone interact. energy: -0.663 local terms energy: -185.837973 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -642.645649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.645649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.645649 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -191.111 Base-Backbone interact. energy: -0.075 local terms energy: -201.506265 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -45.094 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: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -588.740816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.740816 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -171.295 Base-Backbone interact. energy: -0.353 local terms energy: -183.908693 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -604.263359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.263359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263359 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -181.136 Base-Backbone interact. energy: -0.943 local terms energy: -178.457828 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -41.333 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -573.849604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849604 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -160.652 Base-Backbone interact. energy: -1.297 local terms energy: -185.519451 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -443.681334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.681334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.681334 (E_RNA) where: Base-Base interactions energy: -302.700 where: short stacking energy: -125.561 Base-Backbone interact. energy: -1.976 local terms energy: -139.004941 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -264.608324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.608324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.608324 (E_RNA) where: Base-Base interactions energy: -146.138 where: short stacking energy: -75.952 Base-Backbone interact. energy: 3.792 local terms energy: -122.261988 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: 4.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -771.019413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.019413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.019413 (E_RNA) where: Base-Base interactions energy: -543.420 where: short stacking energy: -245.201 Base-Backbone interact. energy: 1.883 local terms energy: -229.482460 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -67.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -748.876090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.876090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.876090 (E_RNA) where: Base-Base interactions energy: -521.540 where: short stacking energy: -236.028 Base-Backbone interact. energy: -1.479 local terms energy: -225.856759 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -697.040677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.040677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.040677 (E_RNA) where: Base-Base interactions energy: -500.933 where: short stacking energy: -208.122 Base-Backbone interact. energy: 0.813 local terms energy: -196.920651 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -50.348 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -685.328787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.328787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.328787 (E_RNA) where: Base-Base interactions energy: -484.484 where: short stacking energy: -198.347 Base-Backbone interact. energy: -0.693 local terms energy: -200.151585 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -611.987816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.987816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.987816 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.809 local terms energy: -190.490676 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -630.453306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.453306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.453306 (E_RNA) where: Base-Base interactions energy: -449.630 where: short stacking energy: -185.309 Base-Backbone interact. energy: 1.906 local terms energy: -182.729063 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -578.359085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359085 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -185.424 Base-Backbone interact. energy: 1.372 local terms energy: -179.080763 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -41.170 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: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -574.349654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349654 (E_RNA) where: Base-Base interactions energy: -410.355 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.173 local terms energy: -163.820996 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -37.487 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -466.678271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.678271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.678271 (E_RNA) where: Base-Base interactions energy: -323.113 where: short stacking energy: -130.465 Base-Backbone interact. energy: 2.587 local terms energy: -146.152021 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -281.513882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.513882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.513882 (E_RNA) where: Base-Base interactions energy: -153.038 where: short stacking energy: -82.358 Base-Backbone interact. energy: 0.958 local terms energy: -129.433661 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -779.199406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.199406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.199406 (E_RNA) where: Base-Base interactions energy: -538.601 where: short stacking energy: -248.508 Base-Backbone interact. energy: -0.206 local terms energy: -240.392898 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -68.113 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -744.625528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.625528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.625528 (E_RNA) where: Base-Base interactions energy: -525.102 where: short stacking energy: -233.078 Base-Backbone interact. energy: -0.712 local terms energy: -218.811660 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -721.957691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.957691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.957691 (E_RNA) where: Base-Base interactions energy: -514.819 where: short stacking energy: -206.003 Base-Backbone interact. energy: 0.734 local terms energy: -207.872774 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -685.166291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.166291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.166291 (E_RNA) where: Base-Base interactions energy: -474.382 where: short stacking energy: -203.280 Base-Backbone interact. energy: -0.144 local terms energy: -210.639839 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -33.935 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -622.049177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.049177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.049177 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -181.725 Base-Backbone interact. energy: -2.404 local terms energy: -189.560259 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -594.491245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491245 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.247 local terms energy: -179.879444 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -599.026124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.026124 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -164.963 Base-Backbone interact. energy: -1.227 local terms energy: -182.178970 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -551.736936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736936 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -149.865 Base-Backbone interact. energy: 2.987 local terms energy: -172.875266 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -438.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.590417 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -136.428 Base-Backbone interact. energy: 0.397 local terms energy: -162.850001 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -19.832 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -282.680151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.680151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.680151 (E_RNA) where: Base-Base interactions energy: -149.256 where: short stacking energy: -73.810 Base-Backbone interact. energy: 1.552 local terms energy: -134.975617 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -780.259197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.259197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.259197 (E_RNA) where: Base-Base interactions energy: -541.547 where: short stacking energy: -244.863 Base-Backbone interact. energy: 0.943 local terms energy: -239.655518 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -72.144 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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -759.370391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.370391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.370391 (E_RNA) where: Base-Base interactions energy: -531.308 where: short stacking energy: -228.485 Base-Backbone interact. energy: -1.012 local terms energy: -227.050477 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -65.131 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -707.739209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.739209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.739209 (E_RNA) where: Base-Base interactions energy: -508.257 where: short stacking energy: -206.916 Base-Backbone interact. energy: -0.788 local terms energy: -198.694112 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -708.360188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.360188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.360188 (E_RNA) where: Base-Base interactions energy: -498.984 where: short stacking energy: -200.502 Base-Backbone interact. energy: 2.410 local terms energy: -211.786593 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -622.117539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.117539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.117539 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -182.468 Base-Backbone interact. energy: -0.671 local terms energy: -188.680381 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -604.651437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.651437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651437 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.925 local terms energy: -197.316211 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -46.860 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -609.517416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517416 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -173.508 Base-Backbone interact. energy: -1.732 local terms energy: -179.912509 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.881 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -573.078326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.078326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078326 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.324 local terms energy: -176.118903 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -37.619 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: 334 Temperature: 1.300000 Total energy: -428.971105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.971105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.971105 (E_RNA) where: Base-Base interactions energy: -275.067 where: short stacking energy: -129.526 Base-Backbone interact. energy: -1.145 local terms energy: -152.759245 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -292.589298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.589298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.589298 (E_RNA) where: Base-Base interactions energy: -151.252 where: short stacking energy: -96.872 Base-Backbone interact. energy: 1.833 local terms energy: -143.170161 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -13.629 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -786.231806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.231806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.231806 (E_RNA) where: Base-Base interactions energy: -549.761 where: short stacking energy: -246.129 Base-Backbone interact. energy: -0.384 local terms energy: -236.086426 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -71.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -730.202103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.202103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.202103 (E_RNA) where: Base-Base interactions energy: -512.375 where: short stacking energy: -215.133 Base-Backbone interact. energy: -0.526 local terms energy: -217.301129 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -60.123 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -749.078182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.078182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.078182 (E_RNA) where: Base-Base interactions energy: -525.517 where: short stacking energy: -229.157 Base-Backbone interact. energy: -0.745 local terms energy: -222.815969 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -67.784 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: 335 Temperature: 1.050000 Total energy: -727.543108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.543108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.543108 (E_RNA) where: Base-Base interactions energy: -514.159 where: short stacking energy: -203.082 Base-Backbone interact. energy: -0.673 local terms energy: -212.711714 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -633.669745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.669745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.669745 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -178.736 Base-Backbone interact. energy: 0.628 local terms energy: -211.120002 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -613.226910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.226910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.226910 (E_RNA) where: Base-Base interactions energy: -431.379 where: short stacking energy: -193.618 Base-Backbone interact. energy: -0.501 local terms energy: -181.346714 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -40.157 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: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -576.342645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342645 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.519 local terms energy: -171.264232 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -563.044406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.044406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044406 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -157.219 Base-Backbone interact. energy: -1.906 local terms energy: -157.531118 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -429.645243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.645243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.645243 (E_RNA) where: Base-Base interactions energy: -294.962 where: short stacking energy: -140.752 Base-Backbone interact. energy: 1.450 local terms energy: -136.133058 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -293.130604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.130604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.130604 (E_RNA) where: Base-Base interactions energy: -161.383 where: short stacking energy: -76.232 Base-Backbone interact. energy: 1.232 local terms energy: -132.979388 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -776.775224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.775224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.775224 (E_RNA) where: Base-Base interactions energy: -531.681 where: short stacking energy: -242.661 Base-Backbone interact. energy: -0.319 local terms energy: -244.774577 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -721.340521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.340521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.340521 (E_RNA) where: Base-Base interactions energy: -510.042 where: short stacking energy: -215.125 Base-Backbone interact. energy: -0.365 local terms energy: -210.934229 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -749.801558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.801558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.801558 (E_RNA) where: Base-Base interactions energy: -527.983 where: short stacking energy: -224.780 Base-Backbone interact. energy: -0.522 local terms energy: -221.296543 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -59.057 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -720.992112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.992112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.992112 (E_RNA) where: Base-Base interactions energy: -507.420 where: short stacking energy: -214.952 Base-Backbone interact. energy: -0.504 local terms energy: -213.068771 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -58.998 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -626.997998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.997998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.997998 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -170.777 Base-Backbone interact. energy: -1.407 local terms energy: -195.429451 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -46.000 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: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -601.451903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.451903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.451903 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -190.747 Base-Backbone interact. energy: -0.352 local terms energy: -174.473554 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -595.677919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677919 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.618 local terms energy: -179.578320 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -568.010787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.010787 (E_RNA) where: Base-Base interactions energy: -398.159 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.940 local terms energy: -168.912090 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -374.096834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.096834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.096834 (E_RNA) where: Base-Base interactions energy: -239.147 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.642 local terms energy: -134.308260 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -7.490 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -340.265357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.265357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.265357 (E_RNA) where: Base-Base interactions energy: -199.677 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.698 local terms energy: -139.890112 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -771.884662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.884662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.884662 (E_RNA) where: Base-Base interactions energy: -544.483 where: short stacking energy: -227.835 Base-Backbone interact. energy: -0.870 local terms energy: -226.531694 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -762.836524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.836524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.836524 (E_RNA) where: Base-Base interactions energy: -538.901 where: short stacking energy: -246.312 Base-Backbone interact. energy: -1.131 local terms energy: -222.804392 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -705.897585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.897585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.897585 (E_RNA) where: Base-Base interactions energy: -504.827 where: short stacking energy: -205.698 Base-Backbone interact. energy: -0.383 local terms energy: -200.687754 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -52.842 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -704.097536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.097536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.097536 (E_RNA) where: Base-Base interactions energy: -505.072 where: short stacking energy: -203.606 Base-Backbone interact. energy: 1.852 local terms energy: -200.877672 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -638.974290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.974290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.974290 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -191.735 Base-Backbone interact. energy: -0.414 local terms energy: -202.713360 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -606.117061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.117061 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -181.949 Base-Backbone interact. energy: 0.772 local terms energy: -179.822011 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -565.481719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.481719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481719 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -151.242 Base-Backbone interact. energy: 0.509 local terms energy: -174.684172 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -563.648323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648323 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -172.252 Base-Backbone interact. energy: -1.695 local terms energy: -170.306885 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -42.392 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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -387.873323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.873323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.873323 (E_RNA) where: Base-Base interactions energy: -259.264 where: short stacking energy: -113.697 Base-Backbone interact. energy: -1.058 local terms energy: -127.551428 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -11.695 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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -339.990341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.990341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.990341 (E_RNA) where: Base-Base interactions energy: -209.566 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.598 local terms energy: -129.826551 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -779.299619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.299619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.299619 (E_RNA) where: Base-Base interactions energy: -541.411 where: short stacking energy: -239.812 Base-Backbone interact. energy: -1.842 local terms energy: -236.046410 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -63.637 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: 338 Temperature: 0.950000 Total energy: -767.087057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.087057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.087057 (E_RNA) where: Base-Base interactions energy: -534.631 where: short stacking energy: -227.288 Base-Backbone interact. energy: -0.201 local terms energy: -232.254481 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -728.805496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.805496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.805496 (E_RNA) where: Base-Base interactions energy: -514.696 where: short stacking energy: -210.600 Base-Backbone interact. energy: 1.763 local terms energy: -215.872671 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -714.962911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.962911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.962911 (E_RNA) where: Base-Base interactions energy: -511.906 where: short stacking energy: -207.023 Base-Backbone interact. energy: -0.006 local terms energy: -203.050956 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -642.641231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.641231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.641231 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -184.328 Base-Backbone interact. energy: -1.996 local terms energy: -192.252420 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -617.912198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.912198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.912198 (E_RNA) where: Base-Base interactions energy: -427.072 where: short stacking energy: -177.086 Base-Backbone interact. energy: -0.051 local terms energy: -190.788794 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -571.944962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944962 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -150.150 Base-Backbone interact. energy: -1.486 local terms energy: -175.342417 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -29.251 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -572.058878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.058878 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -150.505 Base-Backbone interact. energy: -1.204 local terms energy: -178.382124 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -415.781414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.781414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.781414 (E_RNA) where: Base-Base interactions energy: -255.189 where: short stacking energy: -102.464 Base-Backbone interact. energy: -1.128 local terms energy: -159.463518 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -15.496 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -317.688910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.688910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.688910 (E_RNA) where: Base-Base interactions energy: -189.798 where: short stacking energy: -95.362 Base-Backbone interact. energy: 0.428 local terms energy: -128.318637 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -752.727245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.727245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.727245 (E_RNA) where: Base-Base interactions energy: -545.654 where: short stacking energy: -239.681 Base-Backbone interact. energy: -1.357 local terms energy: -205.715536 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -60.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -713.914841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.914841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.914841 (E_RNA) where: Base-Base interactions energy: -495.335 where: short stacking energy: -211.932 Base-Backbone interact. energy: 0.101 local terms energy: -218.680904 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -53.309 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: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -766.803976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.803976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.803976 (E_RNA) where: Base-Base interactions energy: -535.228 where: short stacking energy: -239.468 Base-Backbone interact. energy: -0.191 local terms energy: -231.385267 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -72.002 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: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -687.201100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.201100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.201100 (E_RNA) where: Base-Base interactions energy: -494.300 where: short stacking energy: -200.193 Base-Backbone interact. energy: -0.169 local terms energy: -192.731931 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -21.304 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -634.157013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.157013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.157013 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -191.090 Base-Backbone interact. energy: -2.460 local terms energy: -186.214488 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.938 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.081243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.081243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081243 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -159.595 Base-Backbone interact. energy: -1.343 local terms energy: -174.151071 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -600.149074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149074 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -181.653 Base-Backbone interact. energy: -0.082 local terms energy: -176.446036 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -45.030 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -585.107993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.107993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107993 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -160.989 Base-Backbone interact. energy: -2.233 local terms energy: -177.984274 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -44.451 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -397.976564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.976564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.976564 (E_RNA) where: Base-Base interactions energy: -244.807 where: short stacking energy: -122.110 Base-Backbone interact. energy: -1.793 local terms energy: -151.376235 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -292.540078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.540078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.540078 (E_RNA) where: Base-Base interactions energy: -155.455 where: short stacking energy: -84.709 Base-Backbone interact. energy: 0.740 local terms energy: -137.824515 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -783.854651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.854651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.854651 (E_RNA) where: Base-Base interactions energy: -542.016 where: short stacking energy: -232.494 Base-Backbone interact. energy: -1.808 local terms energy: -240.031467 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -729.844535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.844535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.844535 (E_RNA) where: Base-Base interactions energy: -517.782 where: short stacking energy: -213.812 Base-Backbone interact. energy: 0.072 local terms energy: -212.134628 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -56.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -755.504897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.504897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.504897 (E_RNA) where: Base-Base interactions energy: -528.645 where: short stacking energy: -235.927 Base-Backbone interact. energy: 0.559 local terms energy: -227.419196 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -30.435 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -715.713136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.713136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.713136 (E_RNA) where: Base-Base interactions energy: -499.192 where: short stacking energy: -215.225 Base-Backbone interact. energy: -1.304 local terms energy: -215.217287 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -621.797220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.797220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.797220 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -189.403 Base-Backbone interact. energy: -1.757 local terms energy: -184.563162 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -595.948760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.948760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948760 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -171.729 Base-Backbone interact. energy: -1.466 local terms energy: -170.014114 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -605.036045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.036045 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -173.213 Base-Backbone interact. energy: -1.163 local terms energy: -199.193983 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -42.245 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -575.691549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.691549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691549 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -165.857 Base-Backbone interact. energy: -1.342 local terms energy: -172.969576 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -456.157480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.157480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.157480 (E_RNA) where: Base-Base interactions energy: -288.158 where: short stacking energy: -127.018 Base-Backbone interact. energy: 0.410 local terms energy: -168.409859 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -37.462 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: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -278.348301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.348301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.348301 (E_RNA) where: Base-Base interactions energy: -150.472 where: short stacking energy: -87.390 Base-Backbone interact. energy: -2.385 local terms energy: -125.491701 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -0.832 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -782.577958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.577958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.577958 (E_RNA) where: Base-Base interactions energy: -539.659 where: short stacking energy: -241.499 Base-Backbone interact. energy: -2.816 local terms energy: -240.103141 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -70.209 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: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -745.711076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.711076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.711076 (E_RNA) where: Base-Base interactions energy: -521.123 where: short stacking energy: -213.535 Base-Backbone interact. energy: -0.160 local terms energy: -224.428333 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -753.303459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.303459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.303459 (E_RNA) where: Base-Base interactions energy: -528.665 where: short stacking energy: -237.068 Base-Backbone interact. energy: 0.948 local terms energy: -225.586251 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -71.871 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -678.459315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.459315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.459315 (E_RNA) where: Base-Base interactions energy: -486.611 where: short stacking energy: -208.472 Base-Backbone interact. energy: -0.799 local terms energy: -191.048606 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -628.020367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.020367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.020367 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -183.028 Base-Backbone interact. energy: 0.493 local terms energy: -195.555507 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.936 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: 341 Temperature: 1.150000 Total energy: -631.486106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.486106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.486106 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -186.104 Base-Backbone interact. energy: 4.936 local terms energy: -195.107504 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -581.004333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004333 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -167.614 Base-Backbone interact. energy: -3.573 local terms energy: -162.186418 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -501.774591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.774591 (E_RNA) where: Base-Base interactions energy: -336.374 where: short stacking energy: -124.425 Base-Backbone interact. energy: -0.454 local terms energy: -164.946939 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -28.155 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -434.400472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.400472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.400472 (E_RNA) where: Base-Base interactions energy: -290.920 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.472 local terms energy: -143.008299 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -307.520189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.520189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.520189 (E_RNA) where: Base-Base interactions energy: -179.009 where: short stacking energy: -101.457 Base-Backbone interact. energy: -1.164 local terms energy: -127.346463 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -788.496653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.496653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.496653 (E_RNA) where: Base-Base interactions energy: -544.775 where: short stacking energy: -238.426 Base-Backbone interact. energy: -1.207 local terms energy: -242.514447 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -740.608950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.608950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.608950 (E_RNA) where: Base-Base interactions energy: -523.002 where: short stacking energy: -204.370 Base-Backbone interact. energy: -0.257 local terms energy: -217.350510 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -746.484914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.484914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.484914 (E_RNA) where: Base-Base interactions energy: -525.400 where: short stacking energy: -226.063 Base-Backbone interact. energy: 0.429 local terms energy: -221.514058 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -689.711709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.711709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.711709 (E_RNA) where: Base-Base interactions energy: -490.264 where: short stacking energy: -211.728 Base-Backbone interact. energy: -0.005 local terms energy: -199.442994 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -53.875 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -631.421724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.421724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.421724 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -190.875 Base-Backbone interact. energy: -2.448 local terms energy: -200.046132 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.023 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -607.738958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738958 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.602 local terms energy: -187.949668 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -41.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -588.075957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.075957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.075957 (E_RNA) where: Base-Base interactions energy: -402.150 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.357 local terms energy: -185.569727 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -527.003452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.003452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.003452 (E_RNA) where: Base-Base interactions energy: -347.479 where: short stacking energy: -136.991 Base-Backbone interact. energy: -3.231 local terms energy: -176.293222 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -34.106 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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -455.727301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.727301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.727301 (E_RNA) where: Base-Base interactions energy: -299.482 where: short stacking energy: -130.271 Base-Backbone interact. energy: -1.370 local terms energy: -154.874537 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -275.589603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.589603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.589603 (E_RNA) where: Base-Base interactions energy: -156.364 where: short stacking energy: -88.866 Base-Backbone interact. energy: -2.062 local terms energy: -117.163113 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -784.145058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.145058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.145058 (E_RNA) where: Base-Base interactions energy: -549.063 where: short stacking energy: -243.629 Base-Backbone interact. energy: -1.543 local terms energy: -233.539077 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -70.824 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -742.248166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.248166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.248166 (E_RNA) where: Base-Base interactions energy: -529.155 where: short stacking energy: -212.995 Base-Backbone interact. energy: -0.870 local terms energy: -212.223254 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -753.726699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.726699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.726699 (E_RNA) where: Base-Base interactions energy: -517.980 where: short stacking energy: -225.685 Base-Backbone interact. energy: -1.159 local terms energy: -234.587838 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -70.813 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -692.777873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.777873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.777873 (E_RNA) where: Base-Base interactions energy: -492.704 where: short stacking energy: -199.454 Base-Backbone interact. energy: -0.856 local terms energy: -199.217510 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -637.924574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.924574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.924574 (E_RNA) where: Base-Base interactions energy: -439.043 where: short stacking energy: -193.147 Base-Backbone interact. energy: -1.384 local terms energy: -197.497891 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -37.085 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -598.374426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.374426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.374426 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -178.464 Base-Backbone interact. energy: -1.543 local terms energy: -199.800969 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -47.702 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: 343 Temperature: 1.200000 Total energy: -575.359176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359176 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -158.672 Base-Backbone interact. energy: 4.886 local terms energy: -170.410122 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -530.085680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085680 (E_RNA) where: Base-Base interactions energy: -361.001 where: short stacking energy: -155.407 Base-Backbone interact. energy: -3.667 local terms energy: -165.417936 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -37.291 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: 343 Temperature: 1.300000 Total energy: -444.213752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.213752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.213752 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -122.831 Base-Backbone interact. energy: 0.559 local terms energy: -145.274173 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -29.339 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: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -306.116396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.116396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.116396 (E_RNA) where: Base-Base interactions energy: -186.717 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.606 local terms energy: -118.793660 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -6.646 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: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -775.710568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.710568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.710568 (E_RNA) where: Base-Base interactions energy: -538.737 where: short stacking energy: -241.654 Base-Backbone interact. energy: -0.354 local terms energy: -236.620526 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -740.677474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.677474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.677474 (E_RNA) where: Base-Base interactions energy: -532.109 where: short stacking energy: -227.340 Base-Backbone interact. energy: 1.312 local terms energy: -209.880760 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -57.647 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: 344 Temperature: 1.000000 Total energy: -740.999407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.999407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.999407 (E_RNA) where: Base-Base interactions energy: -498.688 where: short stacking energy: -227.417 Base-Backbone interact. energy: -1.162 local terms energy: -241.148691 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -70.613 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: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -712.716883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.716883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.716883 (E_RNA) where: Base-Base interactions energy: -504.681 where: short stacking energy: -219.823 Base-Backbone interact. energy: 1.131 local terms energy: -209.166852 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -56.182 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: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -619.287356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.287356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.287356 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -182.849 Base-Backbone interact. energy: -3.792 local terms energy: -192.438498 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -32.495 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -605.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.495086 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -184.505 Base-Backbone interact. energy: -1.043 local terms energy: -176.818600 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -608.877937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.877937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877937 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -187.763 Base-Backbone interact. energy: -4.141 local terms energy: -178.156146 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.266 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -533.255706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255706 (E_RNA) where: Base-Base interactions energy: -358.531 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.654 local terms energy: -174.070925 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -421.459284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.459284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.459284 (E_RNA) where: Base-Base interactions energy: -273.448 where: short stacking energy: -119.447 Base-Backbone interact. energy: -1.114 local terms energy: -146.896384 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -298.562748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.562748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.562748 (E_RNA) where: Base-Base interactions energy: -158.622 where: short stacking energy: -102.701 Base-Backbone interact. energy: -0.687 local terms energy: -139.254074 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -777.669482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.669482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.669482 (E_RNA) where: Base-Base interactions energy: -544.097 where: short stacking energy: -242.471 Base-Backbone interact. energy: -0.854 local terms energy: -232.718321 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -770.955823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.955823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.955823 (E_RNA) where: Base-Base interactions energy: -545.184 where: short stacking energy: -240.087 Base-Backbone interact. energy: 1.748 local terms energy: -227.520529 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -730.702431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.702431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.702431 (E_RNA) where: Base-Base interactions energy: -491.421 where: short stacking energy: -219.108 Base-Backbone interact. energy: -0.760 local terms energy: -238.521420 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -683.659497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.659497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.659497 (E_RNA) where: Base-Base interactions energy: -483.018 where: short stacking energy: -201.426 Base-Backbone interact. energy: -0.473 local terms energy: -200.168018 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -42.719 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -604.112426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.112426 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -173.433 Base-Backbone interact. energy: -1.543 local terms energy: -191.752778 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -43.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -599.465512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465512 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -170.293 Base-Backbone interact. energy: -2.349 local terms energy: -185.049335 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -582.143576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143576 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -182.505 Base-Backbone interact. energy: 1.093 local terms energy: -160.540283 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -484.175314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.175314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.175314 (E_RNA) where: Base-Base interactions energy: -323.225 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.396 local terms energy: -160.553843 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -389.766943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.766943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.766943 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -120.076 Base-Backbone interact. energy: -2.513 local terms energy: -146.351857 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -14.004 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -290.374281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.374281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.374281 (E_RNA) where: Base-Base interactions energy: -153.752 where: short stacking energy: -102.564 Base-Backbone interact. energy: 2.171 local terms energy: -138.792827 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -774.759435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.759435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.759435 (E_RNA) where: Base-Base interactions energy: -540.191 where: short stacking energy: -242.992 Base-Backbone interact. energy: -0.186 local terms energy: -234.382164 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -68.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -752.160340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.160340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.160340 (E_RNA) where: Base-Base interactions energy: -530.299 where: short stacking energy: -215.163 Base-Backbone interact. energy: -0.306 local terms energy: -221.555398 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -56.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -730.296400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.296400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.296400 (E_RNA) where: Base-Base interactions energy: -508.170 where: short stacking energy: -227.733 Base-Backbone interact. energy: -1.246 local terms energy: -220.880173 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -72.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -704.923818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.923818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.923818 (E_RNA) where: Base-Base interactions energy: -521.587 where: short stacking energy: -209.682 Base-Backbone interact. energy: 1.056 local terms energy: -184.392473 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -626.725778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.725778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.725778 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.791 local terms energy: -197.470694 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -37.261 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -605.521838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.521838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521838 (E_RNA) where: Base-Base interactions energy: -439.911 where: short stacking energy: -185.500 Base-Backbone interact. energy: -1.744 local terms energy: -163.867558 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -585.691946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691946 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -171.840 Base-Backbone interact. energy: -1.079 local terms energy: -178.152619 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -41.622 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -487.093885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.093885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.093885 (E_RNA) where: Base-Base interactions energy: -326.395 where: short stacking energy: -138.024 Base-Backbone interact. energy: -1.289 local terms energy: -159.409981 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -19.926 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: 346 Temperature: 1.300000 Total energy: -423.827824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.827824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.827824 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.456 local terms energy: -153.791887 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -17.961 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -292.938410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.938410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.938410 (E_RNA) where: Base-Base interactions energy: -146.684 where: short stacking energy: -82.375 Base-Backbone interact. energy: -1.409 local terms energy: -144.845033 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -777.295685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.295685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.295685 (E_RNA) where: Base-Base interactions energy: -546.329 where: short stacking energy: -245.729 Base-Backbone interact. energy: -0.908 local terms energy: -230.058312 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -66.654 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: 347 Temperature: 0.950000 Total energy: -733.436084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.436084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.436084 (E_RNA) where: Base-Base interactions energy: -493.192 where: short stacking energy: -217.877 Base-Backbone interact. energy: -1.993 local terms energy: -238.251365 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -741.173820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.173820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.173820 (E_RNA) where: Base-Base interactions energy: -514.786 where: short stacking energy: -224.392 Base-Backbone interact. energy: -0.951 local terms energy: -225.437053 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -716.544376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.544376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.544376 (E_RNA) where: Base-Base interactions energy: -500.667 where: short stacking energy: -209.801 Base-Backbone interact. energy: 1.183 local terms energy: -217.060235 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -55.158 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -619.103807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.103807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.103807 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -185.999 Base-Backbone interact. energy: -0.893 local terms energy: -185.498151 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -614.405348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.405348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.405348 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -186.692 Base-Backbone interact. energy: -0.542 local terms energy: -199.679279 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -585.761496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761496 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.643 local terms energy: -172.549772 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -507.719368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.719368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.719368 (E_RNA) where: Base-Base interactions energy: -337.153 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.937 local terms energy: -169.629976 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -34.160 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: 347 Temperature: 1.300000 Total energy: -437.869958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.869958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.869958 (E_RNA) where: Base-Base interactions energy: -295.773 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.499 local terms energy: -141.597783 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -299.631077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.631077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.631077 (E_RNA) where: Base-Base interactions energy: -178.292 where: short stacking energy: -83.483 Base-Backbone interact. energy: -0.780 local terms energy: -120.559263 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -763.634701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.634701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.634701 (E_RNA) where: Base-Base interactions energy: -531.025 where: short stacking energy: -231.579 Base-Backbone interact. energy: -1.760 local terms energy: -230.850394 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -70.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -737.182176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.182176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.182176 (E_RNA) where: Base-Base interactions energy: -498.721 where: short stacking energy: -222.298 Base-Backbone interact. energy: 0.238 local terms energy: -238.699254 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -720.666535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.666535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.666535 (E_RNA) where: Base-Base interactions energy: -528.189 where: short stacking energy: -209.692 Base-Backbone interact. energy: 2.841 local terms energy: -195.318473 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -44.880 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -53.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -710.998568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.998568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.998568 (E_RNA) where: Base-Base interactions energy: -499.304 where: short stacking energy: -204.723 Base-Backbone interact. energy: -0.929 local terms energy: -210.765046 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -50.608 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -608.663029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.663029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.663029 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -179.399 Base-Backbone interact. energy: -1.019 local terms energy: -184.123083 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -594.689072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689072 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -184.504 Base-Backbone interact. energy: -0.468 local terms energy: -168.313149 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -594.135290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135290 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -181.463 Base-Backbone interact. energy: -1.394 local terms energy: -174.592390 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -39.575 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -557.467808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.467808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467808 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -149.591 Base-Backbone interact. energy: -2.108 local terms energy: -170.246286 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -440.570749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.570749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.570749 (E_RNA) where: Base-Base interactions energy: -283.117 where: short stacking energy: -132.363 Base-Backbone interact. energy: -1.518 local terms energy: -155.936259 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -30.114 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: 348 Temperature: 1.350000 Total energy: -266.062561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.062561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.062561 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.448 local terms energy: -134.885232 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -752.474822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.474822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.474822 (E_RNA) where: Base-Base interactions energy: -525.875 where: short stacking energy: -227.780 Base-Backbone interact. energy: -1.387 local terms energy: -225.213372 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -60.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -724.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.515495 (E_RNA) where: Base-Base interactions energy: -509.245 where: short stacking energy: -237.231 Base-Backbone interact. energy: 0.313 local terms energy: -215.583416 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -65.772 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -716.886093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.886093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.886093 (E_RNA) where: Base-Base interactions energy: -510.796 where: short stacking energy: -204.706 Base-Backbone interact. energy: -0.386 local terms energy: -205.703671 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -688.955858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.955858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.955858 (E_RNA) where: Base-Base interactions energy: -478.912 where: short stacking energy: -201.219 Base-Backbone interact. energy: -0.597 local terms energy: -209.447120 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -601.801976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801976 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -175.178 Base-Backbone interact. energy: -2.782 local terms energy: -187.928015 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -611.875940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.875940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.875940 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -171.613 Base-Backbone interact. energy: 0.743 local terms energy: -178.222584 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -589.171167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.171167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171167 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -174.972 Base-Backbone interact. energy: 1.455 local terms energy: -187.342829 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -38.808 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -577.488101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.488101 (E_RNA) where: Base-Base interactions energy: -402.868 where: short stacking energy: -171.444 Base-Backbone interact. energy: 0.699 local terms energy: -175.319766 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -422.258044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.258044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.258044 (E_RNA) where: Base-Base interactions energy: -268.218 where: short stacking energy: -124.868 Base-Backbone interact. energy: -1.602 local terms energy: -152.438276 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -272.052849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.052849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.052849 (E_RNA) where: Base-Base interactions energy: -147.959 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.260 local terms energy: -123.833744 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.374 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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -748.253748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.253748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.253748 (E_RNA) where: Base-Base interactions energy: -507.406 where: short stacking energy: -228.830 Base-Backbone interact. energy: -0.120 local terms energy: -240.727675 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -778.560518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.560518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.560518 (E_RNA) where: Base-Base interactions energy: -543.195 where: short stacking energy: -239.493 Base-Backbone interact. energy: -0.004 local terms energy: -235.362157 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -705.836567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.836567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.836567 (E_RNA) where: Base-Base interactions energy: -494.567 where: short stacking energy: -208.368 Base-Backbone interact. energy: 0.575 local terms energy: -211.844372 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -706.810557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.810557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.810557 (E_RNA) where: Base-Base interactions energy: -508.036 where: short stacking energy: -215.204 Base-Backbone interact. energy: -0.051 local terms energy: -198.723864 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -629.590694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.590694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.590694 (E_RNA) where: Base-Base interactions energy: -451.827 where: short stacking energy: -188.899 Base-Backbone interact. energy: 0.341 local terms energy: -178.104743 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.033 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: 350 Temperature: 1.150000 Total energy: -615.430617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.430617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.430617 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -194.161 Base-Backbone interact. energy: 4.142 local terms energy: -194.931577 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -527.960273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.960273 (E_RNA) where: Base-Base interactions energy: -357.659 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.962 local terms energy: -169.339019 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -32.583 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -592.869042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869042 (E_RNA) where: Base-Base interactions energy: -410.606 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.563 local terms energy: -181.699576 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -393.787862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.787862 (E_RNA) where: Base-Base interactions energy: -261.904 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.787 local terms energy: -131.096632 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -281.356834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.356834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.356834 (E_RNA) where: Base-Base interactions energy: -144.073 where: short stacking energy: -73.835 Base-Backbone interact. energy: -0.559 local terms energy: -136.725532 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -751.555513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.555513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.555513 (E_RNA) where: Base-Base interactions energy: -515.725 where: short stacking energy: -236.392 Base-Backbone interact. energy: -0.599 local terms energy: -235.231582 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -73.230 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -750.658748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.658748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.658748 (E_RNA) where: Base-Base interactions energy: -522.874 where: short stacking energy: -234.765 Base-Backbone interact. energy: -2.200 local terms energy: -225.584044 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -29.995 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -696.167431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.167431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.167431 (E_RNA) where: Base-Base interactions energy: -485.731 where: short stacking energy: -201.805 Base-Backbone interact. energy: -0.409 local terms energy: -210.027634 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -700.405444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.405444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.405444 (E_RNA) where: Base-Base interactions energy: -487.725 where: short stacking energy: -202.181 Base-Backbone interact. energy: 0.051 local terms energy: -212.731643 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -56.238 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -664.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.150980 (E_RNA) where: Base-Base interactions energy: -451.529 where: short stacking energy: -186.148 Base-Backbone interact. energy: -1.391 local terms energy: -211.230375 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -617.080166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.080166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.080166 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -183.639 Base-Backbone interact. energy: -1.694 local terms energy: -186.927224 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -527.959587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.959587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.959587 (E_RNA) where: Base-Base interactions energy: -347.400 where: short stacking energy: -151.296 Base-Backbone interact. energy: -1.017 local terms energy: -179.543384 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -29.059 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -566.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.949983 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -158.384 Base-Backbone interact. energy: -2.132 local terms energy: -155.655222 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -35.740 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: 351 Temperature: 1.300000 Total energy: -366.604606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.604606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.604606 (E_RNA) where: Base-Base interactions energy: -235.750 where: short stacking energy: -115.523 Base-Backbone interact. energy: 3.741 local terms energy: -134.595435 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -13.357 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -276.107690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.107690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.107690 (E_RNA) where: Base-Base interactions energy: -143.574 where: short stacking energy: -85.392 Base-Backbone interact. energy: -0.297 local terms energy: -132.236300 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -8.682 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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -760.149838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.149838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.149838 (E_RNA) where: Base-Base interactions energy: -540.910 where: short stacking energy: -237.644 Base-Backbone interact. energy: -0.126 local terms energy: -219.112902 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -740.045445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.045445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.045445 (E_RNA) where: Base-Base interactions energy: -516.137 where: short stacking energy: -224.959 Base-Backbone interact. energy: -0.233 local terms energy: -223.675519 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -69.623 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: 352 Temperature: 1.000000 Total energy: -727.375668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.375668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.375668 (E_RNA) where: Base-Base interactions energy: -511.346 where: short stacking energy: -231.674 Base-Backbone interact. energy: -2.284 local terms energy: -213.745946 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -60.258 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: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -720.983076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.983076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.983076 (E_RNA) where: Base-Base interactions energy: -503.871 where: short stacking energy: -220.749 Base-Backbone interact. energy: -0.953 local terms energy: -216.159090 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -58.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -665.541961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.541961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.541961 (E_RNA) where: Base-Base interactions energy: -461.397 where: short stacking energy: -188.005 Base-Backbone interact. energy: -3.460 local terms energy: -200.684916 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -644.619335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.619335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.619335 (E_RNA) where: Base-Base interactions energy: -453.648 where: short stacking energy: -186.471 Base-Backbone interact. energy: -2.915 local terms energy: -188.056123 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -586.700250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700250 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -170.651 Base-Backbone interact. energy: 1.984 local terms energy: -175.665463 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -495.238727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.238727 (E_RNA) where: Base-Base interactions energy: -338.953 where: short stacking energy: -137.699 Base-Backbone interact. energy: -1.402 local terms energy: -154.883814 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -396.743681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.743681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.743681 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -107.802 Base-Backbone interact. energy: -2.408 local terms energy: -143.616066 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -278.149386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.149386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.149386 (E_RNA) where: Base-Base interactions energy: -145.040 where: short stacking energy: -80.279 Base-Backbone interact. energy: -0.505 local terms energy: -132.604447 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -763.931937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.931937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.931937 (E_RNA) where: Base-Base interactions energy: -537.728 where: short stacking energy: -231.928 Base-Backbone interact. energy: -0.816 local terms energy: -225.388078 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -66.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -743.318133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.318133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.318133 (E_RNA) where: Base-Base interactions energy: -504.720 where: short stacking energy: -247.618 Base-Backbone interact. energy: -0.542 local terms energy: -238.055889 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -74.243 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -709.536770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.536770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.536770 (E_RNA) where: Base-Base interactions energy: -486.564 where: short stacking energy: -210.838 Base-Backbone interact. energy: -2.668 local terms energy: -220.304027 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -54.143 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -721.146276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.146276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.146276 (E_RNA) where: Base-Base interactions energy: -511.206 where: short stacking energy: -222.169 Base-Backbone interact. energy: 0.009 local terms energy: -209.948774 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -662.158936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.158936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.158936 (E_RNA) where: Base-Base interactions energy: -455.083 where: short stacking energy: -190.043 Base-Backbone interact. energy: -2.693 local terms energy: -204.383151 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -51.193 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -638.080927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.080927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.080927 (E_RNA) where: Base-Base interactions energy: -463.470 where: short stacking energy: -192.787 Base-Backbone interact. energy: -1.614 local terms energy: -172.996691 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -41.156 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -571.174174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174174 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -182.424 Base-Backbone interact. energy: 2.464 local terms energy: -168.003893 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -477.496180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.496180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.496180 (E_RNA) where: Base-Base interactions energy: -324.842 where: short stacking energy: -159.393 Base-Backbone interact. energy: -2.402 local terms energy: -150.252043 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -421.682457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.682457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.682457 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -132.211 Base-Backbone interact. energy: 0.243 local terms energy: -162.808177 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -289.402772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.402772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.402772 (E_RNA) where: Base-Base interactions energy: -168.050 where: short stacking energy: -111.219 Base-Backbone interact. energy: 1.025 local terms energy: -122.377596 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -763.185346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.185346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.185346 (E_RNA) where: Base-Base interactions energy: -530.833 where: short stacking energy: -236.685 Base-Backbone interact. energy: -0.540 local terms energy: -231.811976 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -69.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -769.476236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.476236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.476236 (E_RNA) where: Base-Base interactions energy: -534.211 where: short stacking energy: -236.294 Base-Backbone interact. energy: -1.982 local terms energy: -233.283008 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -724.489738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.489738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.489738 (E_RNA) where: Base-Base interactions energy: -505.681 where: short stacking energy: -215.918 Base-Backbone interact. energy: -0.642 local terms energy: -218.166993 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -681.754835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.754835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.754835 (E_RNA) where: Base-Base interactions energy: -473.571 where: short stacking energy: -205.786 Base-Backbone interact. energy: -0.421 local terms energy: -207.762401 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -54.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -646.911119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.911119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.911119 (E_RNA) where: Base-Base interactions energy: -453.176 where: short stacking energy: -192.457 Base-Backbone interact. energy: -1.858 local terms energy: -191.876541 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -48.870 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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -649.665656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.665656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.665656 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -172.233 Base-Backbone interact. energy: -3.060 local terms energy: -204.900198 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -45.077 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -599.778132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.778132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778132 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -178.880 Base-Backbone interact. energy: -2.577 local terms energy: -178.431374 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -473.762568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.762568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.762568 (E_RNA) where: Base-Base interactions energy: -313.979 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.499 local terms energy: -159.284578 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -404.350459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.350459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.350459 (E_RNA) where: Base-Base interactions energy: -248.203 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.467 local terms energy: -155.680037 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -272.824457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.824457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.824457 (E_RNA) where: Base-Base interactions energy: -171.172 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.070 local terms energy: -101.583091 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -24.687 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: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -758.252125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.252125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.252125 (E_RNA) where: Base-Base interactions energy: -524.823 where: short stacking energy: -233.444 Base-Backbone interact. energy: -1.535 local terms energy: -231.893619 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -768.218691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.218691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.218691 (E_RNA) where: Base-Base interactions energy: -532.605 where: short stacking energy: -248.427 Base-Backbone interact. energy: -0.906 local terms energy: -234.707879 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -65.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -733.708172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.708172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.708172 (E_RNA) where: Base-Base interactions energy: -520.680 where: short stacking energy: -226.845 Base-Backbone interact. energy: -0.703 local terms energy: -212.324775 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -27.212 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: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -682.729154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.729154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.729154 (E_RNA) where: Base-Base interactions energy: -484.483 where: short stacking energy: -204.728 Base-Backbone interact. energy: -0.701 local terms energy: -197.545091 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -54.081 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -679.320016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.320016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.320016 (E_RNA) where: Base-Base interactions energy: -465.037 where: short stacking energy: -214.665 Base-Backbone interact. energy: -0.349 local terms energy: -213.933242 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -61.530 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -634.850415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.850415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.850415 (E_RNA) where: Base-Base interactions energy: -452.695 where: short stacking energy: -195.470 Base-Backbone interact. energy: 1.584 local terms energy: -183.739642 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -53.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -603.908859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.908859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.908859 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -188.172 Base-Backbone interact. energy: -3.319 local terms energy: -181.654722 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -464.791422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.791422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.791422 (E_RNA) where: Base-Base interactions energy: -305.833 where: short stacking energy: -137.634 Base-Backbone interact. energy: -1.631 local terms energy: -157.327774 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -401.218480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.218480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.218480 (E_RNA) where: Base-Base interactions energy: -251.746 where: short stacking energy: -129.076 Base-Backbone interact. energy: -2.187 local terms energy: -147.285569 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -272.123477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.123477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.123477 (E_RNA) where: Base-Base interactions energy: -134.397 where: short stacking energy: -68.106 Base-Backbone interact. energy: -0.264 local terms energy: -137.462256 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -762.306161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.306161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.306161 (E_RNA) where: Base-Base interactions energy: -532.922 where: short stacking energy: -233.157 Base-Backbone interact. energy: -0.190 local terms energy: -229.194276 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -66.703 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: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -746.227479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.227479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.227479 (E_RNA) where: Base-Base interactions energy: -507.175 where: short stacking energy: -228.373 Base-Backbone interact. energy: -0.459 local terms energy: -238.593197 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -36.953 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -738.039617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.039617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.039617 (E_RNA) where: Base-Base interactions energy: -513.505 where: short stacking energy: -226.278 Base-Backbone interact. energy: 0.061 local terms energy: -224.595147 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -663.411006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.411006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.411006 (E_RNA) where: Base-Base interactions energy: -479.126 where: short stacking energy: -204.305 Base-Backbone interact. energy: -0.645 local terms energy: -183.639854 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -668.160087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.160087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.160087 (E_RNA) where: Base-Base interactions energy: -469.127 where: short stacking energy: -212.377 Base-Backbone interact. energy: -0.504 local terms energy: -198.528497 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -649.554758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.554758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.554758 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -202.640 Base-Backbone interact. energy: -1.211 local terms energy: -201.761467 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -57.703 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: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -611.896983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.896983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.896983 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -183.204 Base-Backbone interact. energy: 1.215 local terms energy: -189.805035 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -492.585112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.585112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.585112 (E_RNA) where: Base-Base interactions energy: -336.567 where: short stacking energy: -146.370 Base-Backbone interact. energy: 1.270 local terms energy: -157.288901 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -28.813 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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -388.376495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.376495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.376495 (E_RNA) where: Base-Base interactions energy: -242.703 where: short stacking energy: -104.388 Base-Backbone interact. energy: 0.928 local terms energy: -146.601531 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -319.430742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.430742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.430742 (E_RNA) where: Base-Base interactions energy: -170.822 where: short stacking energy: -82.906 Base-Backbone interact. energy: 2.121 local terms energy: -150.730295 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -773.098375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.098375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.098375 (E_RNA) where: Base-Base interactions energy: -553.868 where: short stacking energy: -246.881 Base-Backbone interact. energy: -0.236 local terms energy: -218.994534 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -72.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -744.534905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.534905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.534905 (E_RNA) where: Base-Base interactions energy: -525.423 where: short stacking energy: -228.960 Base-Backbone interact. energy: 0.485 local terms energy: -219.596560 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -33.619 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -747.359306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.359306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.359306 (E_RNA) where: Base-Base interactions energy: -517.102 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.179 local terms energy: -230.077706 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -675.539898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.539898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.539898 (E_RNA) where: Base-Base interactions energy: -472.955 where: short stacking energy: -208.066 Base-Backbone interact. energy: -0.151 local terms energy: -202.434734 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -58.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -646.357739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.357739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.357739 (E_RNA) where: Base-Base interactions energy: -450.965 where: short stacking energy: -191.108 Base-Backbone interact. energy: -3.174 local terms energy: -192.219114 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -641.962782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.962782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.962782 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -206.323 Base-Backbone interact. energy: -1.264 local terms energy: -192.373696 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -595.822331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822331 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -182.704 Base-Backbone interact. energy: -1.113 local terms energy: -184.539702 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -531.889060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.889060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.889060 (E_RNA) where: Base-Base interactions energy: -360.450 where: short stacking energy: -161.980 Base-Backbone interact. energy: -1.030 local terms energy: -170.409759 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -386.499317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.499317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.499317 (E_RNA) where: Base-Base interactions energy: -248.674 where: short stacking energy: -101.866 Base-Backbone interact. energy: 2.517 local terms energy: -140.342760 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -276.328897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.328897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.328897 (E_RNA) where: Base-Base interactions energy: -162.882 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.727 local terms energy: -112.719707 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -766.333574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.333574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.333574 (E_RNA) where: Base-Base interactions energy: -543.103 where: short stacking energy: -244.053 Base-Backbone interact. energy: -0.404 local terms energy: -222.827058 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -66.882 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -743.432923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.432923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.432923 (E_RNA) where: Base-Base interactions energy: -531.046 where: short stacking energy: -226.647 Base-Backbone interact. energy: 0.148 local terms energy: -212.534409 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -56.739 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -732.464543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.464543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.464543 (E_RNA) where: Base-Base interactions energy: -514.967 where: short stacking energy: -218.823 Base-Backbone interact. energy: -0.240 local terms energy: -217.257154 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -69.233 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -674.102637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.102637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.102637 (E_RNA) where: Base-Base interactions energy: -488.086 where: short stacking energy: -217.521 Base-Backbone interact. energy: 0.082 local terms energy: -186.098082 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -642.792378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.792378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.792378 (E_RNA) where: Base-Base interactions energy: -453.000 where: short stacking energy: -188.808 Base-Backbone interact. energy: -2.769 local terms energy: -187.023151 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -48.790 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: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -636.338283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.338283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.338283 (E_RNA) where: Base-Base interactions energy: -453.288 where: short stacking energy: -200.230 Base-Backbone interact. energy: -1.338 local terms energy: -181.712777 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -574.079573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079573 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -165.243 Base-Backbone interact. energy: -1.225 local terms energy: -164.285652 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -33.798 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -498.129682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.129682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.129682 (E_RNA) where: Base-Base interactions energy: -342.731 where: short stacking energy: -135.329 Base-Backbone interact. energy: 0.116 local terms energy: -155.515406 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -423.494588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.494588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.494588 (E_RNA) where: Base-Base interactions energy: -272.435 where: short stacking energy: -125.244 Base-Backbone interact. energy: -1.041 local terms energy: -150.018886 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -266.458342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.458342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.458342 (E_RNA) where: Base-Base interactions energy: -145.385 where: short stacking energy: -93.358 Base-Backbone interact. energy: -0.813 local terms energy: -120.259600 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -772.493066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.493066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.493066 (E_RNA) where: Base-Base interactions energy: -532.451 where: short stacking energy: -236.657 Base-Backbone interact. energy: -2.877 local terms energy: -237.164998 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -72.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -743.359376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.359376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.359376 (E_RNA) where: Base-Base interactions energy: -517.613 where: short stacking energy: -231.467 Base-Backbone interact. energy: -0.169 local terms energy: -225.576967 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -31.867 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: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -735.150301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.150301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.150301 (E_RNA) where: Base-Base interactions energy: -527.258 where: short stacking energy: -220.269 Base-Backbone interact. energy: -0.238 local terms energy: -207.653975 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -664.571520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.571520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.571520 (E_RNA) where: Base-Base interactions energy: -471.261 where: short stacking energy: -195.968 Base-Backbone interact. energy: -1.413 local terms energy: -191.896923 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -638.649916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.649916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.649916 (E_RNA) where: Base-Base interactions energy: -451.223 where: short stacking energy: -191.175 Base-Backbone interact. energy: 0.570 local terms energy: -187.997342 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -51.445 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -612.718738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.718738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.718738 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -156.562 Base-Backbone interact. energy: 0.009 local terms energy: -197.706649 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -43.673 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -566.780464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.780464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780464 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -169.891 Base-Backbone interact. energy: 5.857 local terms energy: -152.412318 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -526.198154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.198154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198154 (E_RNA) where: Base-Base interactions energy: -366.726 where: short stacking energy: -148.839 Base-Backbone interact. energy: -1.599 local terms energy: -157.872335 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -419.098425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.098425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.098425 (E_RNA) where: Base-Base interactions energy: -272.448 where: short stacking energy: -125.793 Base-Backbone interact. energy: -1.658 local terms energy: -144.992654 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -290.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.204138 (E_RNA) where: Base-Base interactions energy: -177.192 where: short stacking energy: -103.849 Base-Backbone interact. energy: -0.226 local terms energy: -112.785631 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -15.946 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: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -781.911590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.911590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.911590 (E_RNA) where: Base-Base interactions energy: -545.884 where: short stacking energy: -243.606 Base-Backbone interact. energy: -2.211 local terms energy: -233.816355 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -741.689039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.689039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.689039 (E_RNA) where: Base-Base interactions energy: -531.763 where: short stacking energy: -230.222 Base-Backbone interact. energy: -0.301 local terms energy: -209.625005 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -62.945 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: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -727.125081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.125081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.125081 (E_RNA) where: Base-Base interactions energy: -509.048 where: short stacking energy: -205.878 Base-Backbone interact. energy: 0.355 local terms energy: -218.431577 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -34.193 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -666.984624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.984624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.984624 (E_RNA) where: Base-Base interactions energy: -481.381 where: short stacking energy: -191.786 Base-Backbone interact. energy: -0.306 local terms energy: -185.297451 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -46.900 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -653.422267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.422267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.422267 (E_RNA) where: Base-Base interactions energy: -469.868 where: short stacking energy: -202.893 Base-Backbone interact. energy: -2.060 local terms energy: -181.494934 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -656.422774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.422774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.422774 (E_RNA) where: Base-Base interactions energy: -461.646 where: short stacking energy: -187.408 Base-Backbone interact. energy: -0.862 local terms energy: -193.914139 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -561.168704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.168704 (E_RNA) where: Base-Base interactions energy: -393.597 where: short stacking energy: -160.615 Base-Backbone interact. energy: -2.724 local terms energy: -164.847490 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -559.987952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987952 (E_RNA) where: Base-Base interactions energy: -400.268 where: short stacking energy: -162.556 Base-Backbone interact. energy: -1.214 local terms energy: -158.506353 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -29.904 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -413.644178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.644178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.644178 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -116.332 Base-Backbone interact. energy: 1.922 local terms energy: -165.144856 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -289.496270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.496270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.496270 (E_RNA) where: Base-Base interactions energy: -161.267 where: short stacking energy: -88.103 Base-Backbone interact. energy: -1.991 local terms energy: -126.237731 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -775.708375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.708375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.708375 (E_RNA) where: Base-Base interactions energy: -538.907 where: short stacking energy: -239.014 Base-Backbone interact. energy: -1.048 local terms energy: -235.753066 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -66.631 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -734.173521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.173521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.173521 (E_RNA) where: Base-Base interactions energy: -518.838 where: short stacking energy: -221.270 Base-Backbone interact. energy: -1.352 local terms energy: -213.983504 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -57.099 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: 361 Temperature: 1.000000 Total energy: -730.824716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.824716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.824716 (E_RNA) where: Base-Base interactions energy: -504.643 where: short stacking energy: -218.819 Base-Backbone interact. energy: 0.972 local terms energy: -227.153729 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -664.472424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.472424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.472424 (E_RNA) where: Base-Base interactions energy: -480.611 where: short stacking energy: -188.207 Base-Backbone interact. energy: 1.198 local terms energy: -185.059022 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -643.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.075675 (E_RNA) where: Base-Base interactions energy: -446.481 where: short stacking energy: -202.337 Base-Backbone interact. energy: -0.780 local terms energy: -195.814617 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -27.701 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -619.039659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.039659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.039659 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -183.099 Base-Backbone interact. energy: -2.109 local terms energy: -193.327418 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -37.988 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -45.795 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: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -543.459356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.459356 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.216 local terms energy: -162.981572 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -496.832073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.832073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.832073 (E_RNA) where: Base-Base interactions energy: -336.376 where: short stacking energy: -140.153 Base-Backbone interact. energy: -1.578 local terms energy: -158.878176 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -23.095 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -395.249073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.249073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249073 (E_RNA) where: Base-Base interactions energy: -256.464 where: short stacking energy: -116.102 Base-Backbone interact. energy: -1.191 local terms energy: -137.594097 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -288.013595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.013595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.013595 (E_RNA) where: Base-Base interactions energy: -152.955 where: short stacking energy: -105.031 Base-Backbone interact. energy: 0.053 local terms energy: -135.111116 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -780.806964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.806964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.806964 (E_RNA) where: Base-Base interactions energy: -547.608 where: short stacking energy: -236.344 Base-Backbone interact. energy: -1.579 local terms energy: -231.620463 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -740.034071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.034071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.034071 (E_RNA) where: Base-Base interactions energy: -521.463 where: short stacking energy: -221.106 Base-Backbone interact. energy: -0.167 local terms energy: -218.403928 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -723.627620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.627620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.627620 (E_RNA) where: Base-Base interactions energy: -499.446 where: short stacking energy: -213.411 Base-Backbone interact. energy: -0.203 local terms energy: -223.978296 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -662.410473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.410473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.410473 (E_RNA) where: Base-Base interactions energy: -482.268 where: short stacking energy: -189.739 Base-Backbone interact. energy: -1.756 local terms energy: -178.385923 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -43.471 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -634.322334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.322334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.322334 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -186.433 Base-Backbone interact. energy: 0.074 local terms energy: -197.769080 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -609.643086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.643086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643086 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.528 local terms energy: -190.058716 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -550.157897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157897 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -165.105 Base-Backbone interact. energy: -1.234 local terms energy: -156.534453 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -485.847261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.847261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.847261 (E_RNA) where: Base-Base interactions energy: -327.151 where: short stacking energy: -132.917 Base-Backbone interact. energy: -0.497 local terms energy: -158.199190 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -421.227745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.227745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.227745 (E_RNA) where: Base-Base interactions energy: -258.106 where: short stacking energy: -127.733 Base-Backbone interact. energy: -1.289 local terms energy: -161.832972 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -295.080328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.080328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.080328 (E_RNA) where: Base-Base interactions energy: -166.894 where: short stacking energy: -71.502 Base-Backbone interact. energy: -0.745 local terms energy: -127.440728 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -763.768578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.768578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.768578 (E_RNA) where: Base-Base interactions energy: -532.218 where: short stacking energy: -235.559 Base-Backbone interact. energy: -2.452 local terms energy: -229.098690 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -59.961 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -739.401983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.401983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.401983 (E_RNA) where: Base-Base interactions energy: -511.908 where: short stacking energy: -221.372 Base-Backbone interact. energy: 0.831 local terms energy: -228.325450 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -65.226 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: 363 Temperature: 1.000000 Total energy: -730.128949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.128949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.128949 (E_RNA) where: Base-Base interactions energy: -517.802 where: short stacking energy: -213.994 Base-Backbone interact. energy: -0.031 local terms energy: -212.296024 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -674.096069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.096069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.096069 (E_RNA) where: Base-Base interactions energy: -481.407 where: short stacking energy: -196.607 Base-Backbone interact. energy: -0.318 local terms energy: -192.371521 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -674.380260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.380260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.380260 (E_RNA) where: Base-Base interactions energy: -474.792 where: short stacking energy: -190.000 Base-Backbone interact. energy: -2.005 local terms energy: -197.583123 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -45.808 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: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -622.255390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.255390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.255390 (E_RNA) where: Base-Base interactions energy: -442.712 where: short stacking energy: -188.166 Base-Backbone interact. energy: -0.745 local terms energy: -178.797766 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -537.535460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535460 (E_RNA) where: Base-Base interactions energy: -371.083 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.606 local terms energy: -165.846845 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -34.479 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: 363 Temperature: 1.250000 Total energy: -448.209986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.209986 (E_RNA) where: Base-Base interactions energy: -272.401 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.336 local terms energy: -175.472525 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -24.414 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -490.433478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.433478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433478 (E_RNA) where: Base-Base interactions energy: -344.756 where: short stacking energy: -140.770 Base-Backbone interact. energy: 0.719 local terms energy: -146.396352 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -309.241647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.241647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.241647 (E_RNA) where: Base-Base interactions energy: -183.568 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.775 local terms energy: -124.898386 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.602 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -781.836794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.836794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.836794 (E_RNA) where: Base-Base interactions energy: -546.735 where: short stacking energy: -238.577 Base-Backbone interact. energy: -0.109 local terms energy: -234.993351 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -66.703 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -744.735218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.735218 (E_RNA) where: Base-Base interactions energy: -513.354 where: short stacking energy: -231.731 Base-Backbone interact. energy: -0.125 local terms energy: -231.256655 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -50.946 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -736.486883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.486883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.486883 (E_RNA) where: Base-Base interactions energy: -521.582 where: short stacking energy: -215.384 Base-Backbone interact. energy: 0.720 local terms energy: -215.624706 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -681.660448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.660448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.660448 (E_RNA) where: Base-Base interactions energy: -487.087 where: short stacking energy: -203.224 Base-Backbone interact. energy: -0.941 local terms energy: -193.632502 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -46.883 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -615.434323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434323 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -182.984 Base-Backbone interact. energy: -1.356 local terms energy: -185.367890 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -662.340003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.340003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.340003 (E_RNA) where: Base-Base interactions energy: -468.199 where: short stacking energy: -188.247 Base-Backbone interact. energy: -3.020 local terms energy: -191.121140 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -546.506728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506728 (E_RNA) where: Base-Base interactions energy: -379.715 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.320 local terms energy: -166.472123 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -437.476424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.476424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.476424 (E_RNA) where: Base-Base interactions energy: -274.986 where: short stacking energy: -133.954 Base-Backbone interact. energy: -0.222 local terms energy: -162.268598 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -493.167086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.167086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.167086 (E_RNA) where: Base-Base interactions energy: -336.258 where: short stacking energy: -132.202 Base-Backbone interact. energy: 0.416 local terms energy: -157.325784 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -303.813850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.813850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.813850 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -88.674 Base-Backbone interact. energy: -0.610 local terms energy: -134.196669 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: 0.824 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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -786.574389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.574389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.574389 (E_RNA) where: Base-Base interactions energy: -547.892 where: short stacking energy: -241.125 Base-Backbone interact. energy: -0.568 local terms energy: -238.114270 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -68.440 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -751.996405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.996405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.996405 (E_RNA) where: Base-Base interactions energy: -528.130 where: short stacking energy: -228.147 Base-Backbone interact. energy: -0.357 local terms energy: -223.509080 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -59.708 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: 365 Temperature: 1.000000 Total energy: -732.861513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.861513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.861513 (E_RNA) where: Base-Base interactions energy: -517.742 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.312 local terms energy: -214.806826 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -61.457 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -677.677013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.677013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.677013 (E_RNA) where: Base-Base interactions energy: -473.732 where: short stacking energy: -216.697 Base-Backbone interact. energy: -0.821 local terms energy: -203.123736 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -616.954916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.954916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.954916 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -199.005 Base-Backbone interact. energy: -0.640 local terms energy: -169.720036 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -648.618559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.618559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.618559 (E_RNA) where: Base-Base interactions energy: -457.294 where: short stacking energy: -179.278 Base-Backbone interact. energy: -1.813 local terms energy: -189.511210 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -43.656 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -528.015658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.015658 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.333 local terms energy: -159.743454 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -29.964 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -519.130404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.130404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.130404 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.600 local terms energy: -149.876004 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.622 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: 365 Temperature: 1.300000 Total energy: -438.739873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.739873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.739873 (E_RNA) where: Base-Base interactions energy: -292.055 where: short stacking energy: -125.441 Base-Backbone interact. energy: -2.456 local terms energy: -144.228328 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -24.846 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -297.591447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.591447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.591447 (E_RNA) where: Base-Base interactions energy: -175.914 where: short stacking energy: -94.324 Base-Backbone interact. energy: -0.699 local terms energy: -120.978806 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -10.330 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -772.013777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.013777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.013777 (E_RNA) where: Base-Base interactions energy: -547.364 where: short stacking energy: -237.927 Base-Backbone interact. energy: -0.550 local terms energy: -224.099839 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -757.982830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.982830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.982830 (E_RNA) where: Base-Base interactions energy: -530.323 where: short stacking energy: -231.808 Base-Backbone interact. energy: 0.364 local terms energy: -228.023974 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -63.490 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: 366 Temperature: 1.000000 Total energy: -752.124649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.124649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.124649 (E_RNA) where: Base-Base interactions energy: -529.448 where: short stacking energy: -226.721 Base-Backbone interact. energy: 0.609 local terms energy: -223.286106 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -667.891250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.891250 (E_RNA) where: Base-Base interactions energy: -470.946 where: short stacking energy: -188.397 Base-Backbone interact. energy: -0.681 local terms energy: -196.263407 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -53.772 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: 366 Temperature: 1.100000 Total energy: -671.517863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.517863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.517863 (E_RNA) where: Base-Base interactions energy: -485.913 where: short stacking energy: -194.841 Base-Backbone interact. energy: -1.895 local terms energy: -183.709672 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -51.198 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -604.350237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.350237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350237 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -171.514 Base-Backbone interact. energy: 0.051 local terms energy: -186.350928 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -543.274731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.274731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274731 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -154.796 Base-Backbone interact. energy: -1.587 local terms energy: -161.516485 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.713 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -537.686445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.686445 (E_RNA) where: Base-Base interactions energy: -375.157 where: short stacking energy: -137.620 Base-Backbone interact. energy: -1.153 local terms energy: -161.376894 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -27.110 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -423.652398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.652398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.652398 (E_RNA) where: Base-Base interactions energy: -262.083 where: short stacking energy: -112.896 Base-Backbone interact. energy: -1.056 local terms energy: -160.512884 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -237.234878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.234878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.234878 (E_RNA) where: Base-Base interactions energy: -105.962 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.056 local terms energy: -131.216877 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -781.178232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.178232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.178232 (E_RNA) where: Base-Base interactions energy: -548.103 where: short stacking energy: -241.259 Base-Backbone interact. energy: -0.420 local terms energy: -232.656071 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -38.686 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -770.479099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.479099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.479099 (E_RNA) where: Base-Base interactions energy: -536.201 where: short stacking energy: -217.255 Base-Backbone interact. energy: 0.261 local terms energy: -234.539584 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -61.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -740.833135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.833135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.833135 (E_RNA) where: Base-Base interactions energy: -523.629 where: short stacking energy: -226.209 Base-Backbone interact. energy: -0.926 local terms energy: -216.278495 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -680.885912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.885912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.885912 (E_RNA) where: Base-Base interactions energy: -496.348 where: short stacking energy: -206.323 Base-Backbone interact. energy: 2.608 local terms energy: -187.146414 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -653.313622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.313622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.313622 (E_RNA) where: Base-Base interactions energy: -463.281 where: short stacking energy: -192.752 Base-Backbone interact. energy: -1.930 local terms energy: -188.102169 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -48.219 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -604.407342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407342 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -170.191 Base-Backbone interact. energy: -1.536 local terms energy: -180.657648 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -553.252215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.252215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252215 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -178.011 Base-Backbone interact. energy: -1.652 local terms energy: -152.939447 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -541.844827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.844827 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -150.422 Base-Backbone interact. energy: -1.879 local terms energy: -175.176163 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -35.605 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -420.958902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.958902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.958902 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.200 local terms energy: -147.502231 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -216.340009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.340009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.340009 (E_RNA) where: Base-Base interactions energy: -104.198 where: short stacking energy: -64.332 Base-Backbone interact. energy: 0.799 local terms energy: -112.940945 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: 2.820 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -773.824619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.824619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.824619 (E_RNA) where: Base-Base interactions energy: -537.594 where: short stacking energy: -238.651 Base-Backbone interact. energy: -1.955 local terms energy: -234.275712 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -739.711442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.711442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.711442 (E_RNA) where: Base-Base interactions energy: -536.864 where: short stacking energy: -233.238 Base-Backbone interact. energy: -0.263 local terms energy: -202.584195 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -62.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -735.181810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.181810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.181810 (E_RNA) where: Base-Base interactions energy: -514.192 where: short stacking energy: -219.733 Base-Backbone interact. energy: -1.399 local terms energy: -219.591399 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -63.355 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -663.209479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.209479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.209479 (E_RNA) where: Base-Base interactions energy: -460.256 where: short stacking energy: -181.240 Base-Backbone interact. energy: -2.670 local terms energy: -200.283600 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -660.298490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.298490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.298490 (E_RNA) where: Base-Base interactions energy: -449.581 where: short stacking energy: -202.107 Base-Backbone interact. energy: -1.056 local terms energy: -209.662160 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -612.905710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.905710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.905710 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -177.470 Base-Backbone interact. energy: -0.778 local terms energy: -191.228912 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -37.254 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -570.480092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.480092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480092 (E_RNA) where: Base-Base interactions energy: -397.752 where: short stacking energy: -166.757 Base-Backbone interact. energy: -1.464 local terms energy: -171.265074 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -35.252 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -546.394170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.394170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394170 (E_RNA) where: Base-Base interactions energy: -376.260 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.607 local terms energy: -169.527441 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -435.596750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.596750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.596750 (E_RNA) where: Base-Base interactions energy: -288.609 where: short stacking energy: -144.110 Base-Backbone interact. energy: 4.118 local terms energy: -151.105323 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -233.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.512857 (E_RNA) where: Base-Base interactions energy: -125.392 where: short stacking energy: -67.618 Base-Backbone interact. energy: -0.174 local terms energy: -107.947015 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: 5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -769.383334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.383334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.383334 (E_RNA) where: Base-Base interactions energy: -547.202 where: short stacking energy: -243.922 Base-Backbone interact. energy: -3.501 local terms energy: -218.679861 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -761.682426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.682426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.682426 (E_RNA) where: Base-Base interactions energy: -524.714 where: short stacking energy: -224.896 Base-Backbone interact. energy: -0.896 local terms energy: -236.072396 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -737.977754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.977754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.977754 (E_RNA) where: Base-Base interactions energy: -513.046 where: short stacking energy: -212.600 Base-Backbone interact. energy: 1.714 local terms energy: -226.645546 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -676.703017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.703017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.703017 (E_RNA) where: Base-Base interactions energy: -466.160 where: short stacking energy: -203.565 Base-Backbone interact. energy: 0.538 local terms energy: -211.081152 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -56.796 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -641.525341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.525341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.525341 (E_RNA) where: Base-Base interactions energy: -457.880 where: short stacking energy: -188.889 Base-Backbone interact. energy: -1.417 local terms energy: -182.228430 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -22.659 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -626.015086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.015086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.015086 (E_RNA) where: Base-Base interactions energy: -442.865 where: short stacking energy: -189.528 Base-Backbone interact. energy: -1.015 local terms energy: -182.135286 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -547.743539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.743539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743539 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.719 local terms energy: -160.521851 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -567.957206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957206 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -161.560 Base-Backbone interact. energy: -1.338 local terms energy: -166.007056 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -43.610 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -434.280653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.280653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.280653 (E_RNA) where: Base-Base interactions energy: -265.510 where: short stacking energy: -113.839 Base-Backbone interact. energy: -1.073 local terms energy: -167.697000 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -25.267 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: 369 Temperature: 1.350000 Total energy: -202.655129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.655129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.655129 (E_RNA) where: Base-Base interactions energy: -77.778 where: short stacking energy: -64.085 Base-Backbone interact. energy: 2.055 local terms energy: -126.932923 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: 2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -762.330517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.330517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.330517 (E_RNA) where: Base-Base interactions energy: -525.820 where: short stacking energy: -220.255 Base-Backbone interact. energy: -0.744 local terms energy: -235.766685 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -65.943 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -766.926273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.926273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.926273 (E_RNA) where: Base-Base interactions energy: -543.861 where: short stacking energy: -243.114 Base-Backbone interact. energy: -0.998 local terms energy: -222.067770 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -718.724369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.724369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.724369 (E_RNA) where: Base-Base interactions energy: -508.343 where: short stacking energy: -205.933 Base-Backbone interact. energy: -1.650 local terms energy: -208.731773 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -685.302332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.302332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.302332 (E_RNA) where: Base-Base interactions energy: -474.551 where: short stacking energy: -200.356 Base-Backbone interact. energy: -0.728 local terms energy: -210.023145 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -641.057093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.057093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.057093 (E_RNA) where: Base-Base interactions energy: -453.784 where: short stacking energy: -190.183 Base-Backbone interact. energy: -0.865 local terms energy: -186.407869 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -604.242379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.242379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.242379 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -189.719 Base-Backbone interact. energy: 1.280 local terms energy: -182.400394 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -41.036 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: 370 Temperature: 1.200000 Total energy: -554.159068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.159068 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -154.355 Base-Backbone interact. energy: -1.209 local terms energy: -156.877952 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -533.139988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.139988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139988 (E_RNA) where: Base-Base interactions energy: -353.112 where: short stacking energy: -152.317 Base-Backbone interact. energy: -1.095 local terms energy: -178.933742 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -413.729437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.729437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.729437 (E_RNA) where: Base-Base interactions energy: -255.283 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.795 local terms energy: -157.651345 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -208.349763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.349763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.349763 (E_RNA) where: Base-Base interactions energy: -93.640 where: short stacking energy: -80.874 Base-Backbone interact. energy: -0.817 local terms energy: -113.892450 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -758.050074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.050074 (E_RNA) where: Base-Base interactions energy: -531.338 where: short stacking energy: -223.825 Base-Backbone interact. energy: -1.160 local terms energy: -225.551861 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -757.233144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.233144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.233144 (E_RNA) where: Base-Base interactions energy: -530.132 where: short stacking energy: -237.004 Base-Backbone interact. energy: -1.632 local terms energy: -225.469150 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -732.740542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.740542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.740542 (E_RNA) where: Base-Base interactions energy: -519.741 where: short stacking energy: -198.695 Base-Backbone interact. energy: 2.404 local terms energy: -215.403881 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -687.763525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.763525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.763525 (E_RNA) where: Base-Base interactions energy: -481.654 where: short stacking energy: -194.861 Base-Backbone interact. energy: 0.247 local terms energy: -206.356112 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -638.821901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.821901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.821901 (E_RNA) where: Base-Base interactions energy: -453.881 where: short stacking energy: -174.663 Base-Backbone interact. energy: 0.327 local terms energy: -185.267578 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -637.919685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.919685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.919685 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -195.255 Base-Backbone interact. energy: 1.583 local terms energy: -206.092500 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -52.666 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -589.197360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.197360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197360 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -177.996 Base-Backbone interact. energy: 0.329 local terms energy: -172.090609 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -564.664488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664488 (E_RNA) where: Base-Base interactions energy: -387.115 where: short stacking energy: -166.839 Base-Backbone interact. energy: -1.045 local terms energy: -176.504061 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -433.039165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.039165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.039165 (E_RNA) where: Base-Base interactions energy: -283.854 where: short stacking energy: -132.732 Base-Backbone interact. energy: 0.531 local terms energy: -149.716734 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -199.087223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.087223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.087223 (E_RNA) where: Base-Base interactions energy: -81.848 where: short stacking energy: -66.490 Base-Backbone interact. energy: -0.959 local terms energy: -116.279914 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: 5.589 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: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -780.322813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.322813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.322813 (E_RNA) where: Base-Base interactions energy: -547.514 where: short stacking energy: -238.303 Base-Backbone interact. energy: -1.563 local terms energy: -231.245435 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -68.898 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -747.138497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.138497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.138497 (E_RNA) where: Base-Base interactions energy: -517.875 where: short stacking energy: -221.045 Base-Backbone interact. energy: -0.745 local terms energy: -228.518593 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -690.600665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.600665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.600665 (E_RNA) where: Base-Base interactions energy: -479.991 where: short stacking energy: -209.715 Base-Backbone interact. energy: 0.838 local terms energy: -211.447874 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -56.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -704.707602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.707602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.707602 (E_RNA) where: Base-Base interactions energy: -501.913 where: short stacking energy: -208.454 Base-Backbone interact. energy: -0.487 local terms energy: -202.307424 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -640.310659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.310659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.310659 (E_RNA) where: Base-Base interactions energy: -459.081 where: short stacking energy: -201.837 Base-Backbone interact. energy: -1.050 local terms energy: -180.179356 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -50.404 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: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -615.597158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.597158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.597158 (E_RNA) where: Base-Base interactions energy: -439.642 where: short stacking energy: -169.461 Base-Backbone interact. energy: -1.748 local terms energy: -174.207251 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -566.351881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351881 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -177.236 Base-Backbone interact. energy: -2.497 local terms energy: -162.577385 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -557.392286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.392286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392286 (E_RNA) where: Base-Base interactions energy: -395.344 where: short stacking energy: -151.924 Base-Backbone interact. energy: -0.121 local terms energy: -161.927769 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -416.306972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.306972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.306972 (E_RNA) where: Base-Base interactions energy: -249.786 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.878 local terms energy: -165.642856 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -24.490 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -226.120144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.120144 (E_RNA) where: Base-Base interactions energy: -110.916 where: short stacking energy: -58.666 Base-Backbone interact. energy: -0.707 local terms energy: -114.497254 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: 6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -787.355716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.355716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.355716 (E_RNA) where: Base-Base interactions energy: -561.980 where: short stacking energy: -249.893 Base-Backbone interact. energy: -0.694 local terms energy: -224.681641 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -68.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -740.917769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.917769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.917769 (E_RNA) where: Base-Base interactions energy: -521.145 where: short stacking energy: -215.205 Base-Backbone interact. energy: -0.501 local terms energy: -219.271895 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -32.606 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -694.248746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.248746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.248746 (E_RNA) where: Base-Base interactions energy: -471.781 where: short stacking energy: -207.090 Base-Backbone interact. energy: -0.181 local terms energy: -222.286366 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -60.669 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -697.997098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.997098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.997098 (E_RNA) where: Base-Base interactions energy: -493.394 where: short stacking energy: -206.418 Base-Backbone interact. energy: 0.580 local terms energy: -205.182349 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -659.219332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.219332 (E_RNA) where: Base-Base interactions energy: -481.168 where: short stacking energy: -179.493 Base-Backbone interact. energy: -4.187 local terms energy: -173.864814 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -622.038208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.038208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.038208 (E_RNA) where: Base-Base interactions energy: -434.105 where: short stacking energy: -159.354 Base-Backbone interact. energy: -1.119 local terms energy: -186.814259 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -521.458953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.458953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.458953 (E_RNA) where: Base-Base interactions energy: -355.866 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.859 local terms energy: -164.733781 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -560.538417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.538417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538417 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -158.876 Base-Backbone interact. energy: -1.859 local terms energy: -164.840547 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -419.655929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.655929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.655929 (E_RNA) where: Base-Base interactions energy: -250.043 where: short stacking energy: -124.321 Base-Backbone interact. energy: -1.743 local terms energy: -167.870439 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -29.991 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -195.584439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.584439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.584439 (E_RNA) where: Base-Base interactions energy: -98.037 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.559 local terms energy: -96.988420 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: 8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -775.005648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.005648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.005648 (E_RNA) where: Base-Base interactions energy: -551.348 where: short stacking energy: -245.325 Base-Backbone interact. energy: -1.793 local terms energy: -221.865069 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -72.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -756.884850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.884850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.884850 (E_RNA) where: Base-Base interactions energy: -535.349 where: short stacking energy: -237.081 Base-Backbone interact. energy: 0.012 local terms energy: -221.548323 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -718.526171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.526171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.526171 (E_RNA) where: Base-Base interactions energy: -506.562 where: short stacking energy: -214.938 Base-Backbone interact. energy: 1.683 local terms energy: -213.647578 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -677.623270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.623270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.623270 (E_RNA) where: Base-Base interactions energy: -467.184 where: short stacking energy: -207.501 Base-Backbone interact. energy: -0.882 local terms energy: -209.557145 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -59.869 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -655.324518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.324518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.324518 (E_RNA) where: Base-Base interactions energy: -457.801 where: short stacking energy: -190.047 Base-Backbone interact. energy: -2.362 local terms energy: -195.161171 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -630.734535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.734535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.734535 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -177.993 Base-Backbone interact. energy: -2.309 local terms energy: -183.766860 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -45.254 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: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -593.150757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150757 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -188.177 Base-Backbone interact. energy: -0.361 local terms energy: -162.663311 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -500.536066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.536066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.536066 (E_RNA) where: Base-Base interactions energy: -328.528 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.148 local terms energy: -171.859850 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -430.117806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.117806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.117806 (E_RNA) where: Base-Base interactions energy: -267.442 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.489 local terms energy: -162.187292 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -180.500693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.500693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.500693 (E_RNA) where: Base-Base interactions energy: -65.080 where: short stacking energy: -60.530 Base-Backbone interact. energy: 0.223 local terms energy: -115.644328 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -753.472185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.472185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.472185 (E_RNA) where: Base-Base interactions energy: -531.276 where: short stacking energy: -226.586 Base-Backbone interact. energy: -1.508 local terms energy: -220.688335 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -66.276 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -729.358405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.358405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.358405 (E_RNA) where: Base-Base interactions energy: -519.187 where: short stacking energy: -208.417 Base-Backbone interact. energy: -0.002 local terms energy: -210.169382 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -765.940261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.940261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.940261 (E_RNA) where: Base-Base interactions energy: -534.870 where: short stacking energy: -221.182 Base-Backbone interact. energy: 1.546 local terms energy: -232.615985 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -66.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -668.296131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.296131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.296131 (E_RNA) where: Base-Base interactions energy: -461.972 where: short stacking energy: -191.170 Base-Backbone interact. energy: -1.351 local terms energy: -204.973694 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -645.741436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.741436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.741436 (E_RNA) where: Base-Base interactions energy: -444.637 where: short stacking energy: -182.501 Base-Backbone interact. energy: -0.416 local terms energy: -200.687830 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -583.162362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162362 (E_RNA) where: Base-Base interactions energy: -397.327 where: short stacking energy: -175.228 Base-Backbone interact. energy: -0.645 local terms energy: -185.190171 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -31.365 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -571.537982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.537982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537982 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.299 local terms energy: -152.239194 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -494.208333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.208333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.208333 (E_RNA) where: Base-Base interactions energy: -340.218 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.730 local terms energy: -153.260084 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -398.163866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.163866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.163866 (E_RNA) where: Base-Base interactions energy: -256.055 where: short stacking energy: -104.125 Base-Backbone interact. energy: 0.810 local terms energy: -142.919142 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -200.722923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.722923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.722923 (E_RNA) where: Base-Base interactions energy: -86.732 where: short stacking energy: -56.704 Base-Backbone interact. energy: 1.098 local terms energy: -115.088690 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -762.442343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.442343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.442343 (E_RNA) where: Base-Base interactions energy: -532.947 where: short stacking energy: -231.255 Base-Backbone interact. energy: -1.500 local terms energy: -227.995149 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -66.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -730.979870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.979870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.979870 (E_RNA) where: Base-Base interactions energy: -518.122 where: short stacking energy: -215.196 Base-Backbone interact. energy: 3.046 local terms energy: -215.903776 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -737.815721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.815721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.815721 (E_RNA) where: Base-Base interactions energy: -520.224 where: short stacking energy: -233.327 Base-Backbone interact. energy: -0.505 local terms energy: -217.086607 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -687.333627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.333627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.333627 (E_RNA) where: Base-Base interactions energy: -476.262 where: short stacking energy: -200.661 Base-Backbone interact. energy: -1.875 local terms energy: -209.197322 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -30.789 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -640.663962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.663962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.663962 (E_RNA) where: Base-Base interactions energy: -450.674 where: short stacking energy: -213.094 Base-Backbone interact. energy: -0.150 local terms energy: -189.839894 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.234 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -608.717804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.717804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.717804 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -187.242 Base-Backbone interact. energy: -0.740 local terms energy: -184.472400 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -40.934 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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -559.600296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.600296 (E_RNA) where: Base-Base interactions energy: -381.373 where: short stacking energy: -174.273 Base-Backbone interact. energy: 0.410 local terms energy: -178.636860 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -562.389148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389148 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -143.125 Base-Backbone interact. energy: -1.566 local terms energy: -183.363726 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -41.344 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -427.628879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.628879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.628879 (E_RNA) where: Base-Base interactions energy: -274.905 where: short stacking energy: -124.470 Base-Backbone interact. energy: -0.326 local terms energy: -152.398607 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -196.785945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.785945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.785945 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -63.385 Base-Backbone interact. energy: -1.159 local terms energy: -124.054913 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: 0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -767.875244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.875244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.875244 (E_RNA) where: Base-Base interactions energy: -534.919 where: short stacking energy: -236.903 Base-Backbone interact. energy: -2.050 local terms energy: -230.906996 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -66.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -763.008644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.008644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.008644 (E_RNA) where: Base-Base interactions energy: -531.294 where: short stacking energy: -244.366 Base-Backbone interact. energy: -0.375 local terms energy: -231.339934 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -716.394183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.394183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.394183 (E_RNA) where: Base-Base interactions energy: -513.724 where: short stacking energy: -214.996 Base-Backbone interact. energy: -1.005 local terms energy: -201.665505 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -58.754 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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -650.114828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.114828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.114828 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.682 local terms energy: -200.369669 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -640.751052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.751052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.751052 (E_RNA) where: Base-Base interactions energy: -456.399 where: short stacking energy: -193.192 Base-Backbone interact. energy: -1.708 local terms energy: -182.643112 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -609.948899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.948899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.948899 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -184.922 Base-Backbone interact. energy: -1.604 local terms energy: -164.752143 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -519.213909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.213909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.213909 (E_RNA) where: Base-Base interactions energy: -338.210 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.377 local terms energy: -180.626703 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -561.590707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.590707 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -158.550 Base-Backbone interact. energy: -1.703 local terms energy: -172.077390 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -37.637 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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -417.600072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.600072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.600072 (E_RNA) where: Base-Base interactions energy: -268.738 where: short stacking energy: -138.597 Base-Backbone interact. energy: -2.138 local terms energy: -146.723829 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -218.411174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.411174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.411174 (E_RNA) where: Base-Base interactions energy: -118.818 where: short stacking energy: -72.602 Base-Backbone interact. energy: -1.280 local terms energy: -98.312902 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: 5.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -776.300742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.300742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.300742 (E_RNA) where: Base-Base interactions energy: -550.181 where: short stacking energy: -250.837 Base-Backbone interact. energy: -0.479 local terms energy: -225.640839 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -743.106301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.106301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.106301 (E_RNA) where: Base-Base interactions energy: -526.147 where: short stacking energy: -229.813 Base-Backbone interact. energy: -0.002 local terms energy: -216.957642 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -719.774347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.774347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.774347 (E_RNA) where: Base-Base interactions energy: -509.138 where: short stacking energy: -215.753 Base-Backbone interact. energy: -1.477 local terms energy: -209.159538 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -679.574841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.574841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.574841 (E_RNA) where: Base-Base interactions energy: -472.938 where: short stacking energy: -209.867 Base-Backbone interact. energy: 0.189 local terms energy: -206.825657 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -674.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.776036 (E_RNA) where: Base-Base interactions energy: -476.144 where: short stacking energy: -182.226 Base-Backbone interact. energy: 0.621 local terms energy: -199.253210 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -46.643 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -633.665889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.665889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.665889 (E_RNA) where: Base-Base interactions energy: -446.789 where: short stacking energy: -181.171 Base-Backbone interact. energy: 0.523 local terms energy: -187.399570 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -583.550728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.550728 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -163.455 Base-Backbone interact. energy: 2.773 local terms energy: -181.881717 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -35.424 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -512.389391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.389391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.389391 (E_RNA) where: Base-Base interactions energy: -336.473 where: short stacking energy: -138.506 Base-Backbone interact. energy: -1.783 local terms energy: -174.132902 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -34.364 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -412.818144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.818144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.818144 (E_RNA) where: Base-Base interactions energy: -256.449 where: short stacking energy: -120.935 Base-Backbone interact. energy: -1.326 local terms energy: -155.043107 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -25.061 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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -216.747292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.747292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.747292 (E_RNA) where: Base-Base interactions energy: -95.950 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.764 local terms energy: -120.033260 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -4.186 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -778.320611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.320611 (E_RNA) where: Base-Base interactions energy: -551.069 where: short stacking energy: -239.264 Base-Backbone interact. energy: -0.238 local terms energy: -227.014261 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -71.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -760.787791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.787791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.787791 (E_RNA) where: Base-Base interactions energy: -534.129 where: short stacking energy: -238.887 Base-Backbone interact. energy: -0.647 local terms energy: -226.012096 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -725.781671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.781671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.781671 (E_RNA) where: Base-Base interactions energy: -512.872 where: short stacking energy: -215.009 Base-Backbone interact. energy: 0.903 local terms energy: -213.812501 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -696.299188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.299188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.299188 (E_RNA) where: Base-Base interactions energy: -498.267 where: short stacking energy: -200.501 Base-Backbone interact. energy: -0.102 local terms energy: -197.929647 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -655.510157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.510157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.510157 (E_RNA) where: Base-Base interactions energy: -461.217 where: short stacking energy: -197.863 Base-Backbone interact. energy: -1.933 local terms energy: -192.360119 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -53.794 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -650.009622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.009622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.009622 (E_RNA) where: Base-Base interactions energy: -446.541 where: short stacking energy: -197.332 Base-Backbone interact. energy: -1.737 local terms energy: -201.731813 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -57.346 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -583.546591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.546591 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -163.178 Base-Backbone interact. energy: 0.499 local terms energy: -182.844315 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -40.926 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -520.025224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.025224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.025224 (E_RNA) where: Base-Base interactions energy: -347.586 where: short stacking energy: -152.222 Base-Backbone interact. energy: 0.356 local terms energy: -172.795514 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -37.296 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -410.393400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.393400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.393400 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -126.286 Base-Backbone interact. energy: -1.112 local terms energy: -145.125201 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -198.346043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.346043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.346043 (E_RNA) where: Base-Base interactions energy: -83.387 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.594 local terms energy: -114.364936 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -761.772197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.772197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.772197 (E_RNA) where: Base-Base interactions energy: -531.696 where: short stacking energy: -235.159 Base-Backbone interact. energy: -0.989 local terms energy: -229.086948 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -756.803858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.803858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.803858 (E_RNA) where: Base-Base interactions energy: -540.235 where: short stacking energy: -235.695 Base-Backbone interact. energy: -1.309 local terms energy: -215.260119 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -688.325270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.325270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.325270 (E_RNA) where: Base-Base interactions energy: -476.667 where: short stacking energy: -203.047 Base-Backbone interact. energy: -1.121 local terms energy: -210.537007 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -703.977929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.977929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.977929 (E_RNA) where: Base-Base interactions energy: -504.107 where: short stacking energy: -208.319 Base-Backbone interact. energy: -0.843 local terms energy: -199.027991 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -663.565420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.565420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.565420 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -196.174 Base-Backbone interact. energy: -1.487 local terms energy: -203.135227 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -680.402133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.402133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.402133 (E_RNA) where: Base-Base interactions energy: -493.520 where: short stacking energy: -195.142 Base-Backbone interact. energy: -2.600 local terms energy: -184.282078 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -542.160851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.160851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160851 (E_RNA) where: Base-Base interactions energy: -371.928 where: short stacking energy: -173.628 Base-Backbone interact. energy: 0.406 local terms energy: -170.637937 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -549.929329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929329 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -175.934 Base-Backbone interact. energy: -3.263 local terms energy: -174.403582 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -425.432765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.432765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.432765 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -125.258 Base-Backbone interact. energy: -3.014 local terms energy: -162.033768 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -192.112552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.112552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.112552 (E_RNA) where: Base-Base interactions energy: -79.183 where: short stacking energy: -77.887 Base-Backbone interact. energy: -0.768 local terms energy: -112.161570 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: 2.009 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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -759.746619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.746619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.746619 (E_RNA) where: Base-Base interactions energy: -524.259 where: short stacking energy: -225.923 Base-Backbone interact. energy: -0.075 local terms energy: -235.411833 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -769.715414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.715414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.715414 (E_RNA) where: Base-Base interactions energy: -542.563 where: short stacking energy: -242.837 Base-Backbone interact. energy: -1.645 local terms energy: -225.507493 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -691.309791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.309791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.309791 (E_RNA) where: Base-Base interactions energy: -492.072 where: short stacking energy: -206.499 Base-Backbone interact. energy: -3.179 local terms energy: -196.058196 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -51.915 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -724.997706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.997706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.997706 (E_RNA) where: Base-Base interactions energy: -518.304 where: short stacking energy: -210.590 Base-Backbone interact. energy: -0.179 local terms energy: -206.514685 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -666.810062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.810062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.810062 (E_RNA) where: Base-Base interactions energy: -460.863 where: short stacking energy: -188.331 Base-Backbone interact. energy: -1.553 local terms energy: -204.394328 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -555.955906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.955906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955906 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -164.914 Base-Backbone interact. energy: -1.209 local terms energy: -187.560294 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -34.878 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -643.094338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.094338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.094338 (E_RNA) where: Base-Base interactions energy: -456.414 where: short stacking energy: -190.549 Base-Backbone interact. energy: -3.090 local terms energy: -183.590629 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -561.053852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.053852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053852 (E_RNA) where: Base-Base interactions energy: -391.495 where: short stacking energy: -162.716 Base-Backbone interact. energy: 0.535 local terms energy: -170.093801 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -37.500 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -422.804182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.804182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.804182 (E_RNA) where: Base-Base interactions energy: -274.161 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.249 local terms energy: -148.393608 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -22.316 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -208.410494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.410494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.410494 (E_RNA) where: Base-Base interactions energy: -71.899 where: short stacking energy: -50.508 Base-Backbone interact. energy: -0.384 local terms energy: -136.126844 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -778.521584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.521584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.521584 (E_RNA) where: Base-Base interactions energy: -547.855 where: short stacking energy: -243.872 Base-Backbone interact. energy: -0.698 local terms energy: -229.968884 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -71.070 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -769.484868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.484868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.484868 (E_RNA) where: Base-Base interactions energy: -539.693 where: short stacking energy: -239.611 Base-Backbone interact. energy: -1.377 local terms energy: -228.415075 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -742.372762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.372762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.372762 (E_RNA) where: Base-Base interactions energy: -526.765 where: short stacking energy: -224.588 Base-Backbone interact. energy: 3.942 local terms energy: -219.549180 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -690.351062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.351062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.351062 (E_RNA) where: Base-Base interactions energy: -484.320 where: short stacking energy: -199.292 Base-Backbone interact. energy: 1.259 local terms energy: -207.289631 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -53.634 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: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -658.404100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.404100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.404100 (E_RNA) where: Base-Base interactions energy: -455.801 where: short stacking energy: -204.751 Base-Backbone interact. energy: -0.174 local terms energy: -202.428208 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -51.977 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -559.442791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.442791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.442791 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.408 local terms energy: -184.071217 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -627.713278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.713278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.713278 (E_RNA) where: Base-Base interactions energy: -438.024 where: short stacking energy: -186.408 Base-Backbone interact. energy: 0.362 local terms energy: -190.051126 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -553.786291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.786291 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -160.375 Base-Backbone interact. energy: -1.509 local terms energy: -158.198834 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -30.960 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: 382 Temperature: 1.300000 Total energy: -447.297539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.297539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.297539 (E_RNA) where: Base-Base interactions energy: -284.257 where: short stacking energy: -136.752 Base-Backbone interact. energy: 3.221 local terms energy: -166.260746 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -273.043269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.043269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.043269 (E_RNA) where: Base-Base interactions energy: -142.693 where: short stacking energy: -78.167 Base-Backbone interact. energy: 1.339 local terms energy: -131.690220 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -775.745674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.745674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.745674 (E_RNA) where: Base-Base interactions energy: -537.595 where: short stacking energy: -237.013 Base-Backbone interact. energy: 0.486 local terms energy: -238.636196 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -68.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -757.025825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.025825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.025825 (E_RNA) where: Base-Base interactions energy: -530.656 where: short stacking energy: -215.727 Base-Backbone interact. energy: -0.464 local terms energy: -225.905651 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -744.842540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.842540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.842540 (E_RNA) where: Base-Base interactions energy: -515.917 where: short stacking energy: -228.512 Base-Backbone interact. energy: -2.942 local terms energy: -225.983700 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -675.083534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.083534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.083534 (E_RNA) where: Base-Base interactions energy: -467.215 where: short stacking energy: -190.922 Base-Backbone interact. energy: -0.901 local terms energy: -206.968460 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -48.294 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -667.827482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.827482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.827482 (E_RNA) where: Base-Base interactions energy: -458.673 where: short stacking energy: -194.162 Base-Backbone interact. energy: 2.504 local terms energy: -211.658869 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -632.703549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.703549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.703549 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -182.584 Base-Backbone interact. energy: -0.437 local terms energy: -185.784615 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -41.266 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -544.406148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.406148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406148 (E_RNA) where: Base-Base interactions energy: -362.197 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.886 local terms energy: -181.323047 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -486.176401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.176401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.176401 (E_RNA) where: Base-Base interactions energy: -333.620 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.641 local terms energy: -151.915478 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -553.150768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.150768 (E_RNA) where: Base-Base interactions energy: -383.798 where: short stacking energy: -161.377 Base-Backbone interact. energy: 0.581 local terms energy: -169.933460 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -272.825353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.825353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.825353 (E_RNA) where: Base-Base interactions energy: -164.857 where: short stacking energy: -93.056 Base-Backbone interact. energy: 4.479 local terms energy: -112.447442 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -780.074454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.074454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.074454 (E_RNA) where: Base-Base interactions energy: -553.594 where: short stacking energy: -231.830 Base-Backbone interact. energy: -0.259 local terms energy: -226.221223 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -70.495 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -738.243819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.243819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.243819 (E_RNA) where: Base-Base interactions energy: -522.886 where: short stacking energy: -209.618 Base-Backbone interact. energy: -0.351 local terms energy: -215.006784 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -55.018 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: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -745.311590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.311590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.311590 (E_RNA) where: Base-Base interactions energy: -508.803 where: short stacking energy: -217.709 Base-Backbone interact. energy: -2.111 local terms energy: -234.397398 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -63.405 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: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -646.832684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.832684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.832684 (E_RNA) where: Base-Base interactions energy: -443.712 where: short stacking energy: -179.466 Base-Backbone interact. energy: -0.558 local terms energy: -202.562881 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -680.432764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.432764 (E_RNA) where: Base-Base interactions energy: -470.362 where: short stacking energy: -210.626 Base-Backbone interact. energy: -0.701 local terms energy: -209.369220 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -615.434076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434076 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -173.874 Base-Backbone interact. energy: -1.386 local terms energy: -190.780175 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -32.560 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -514.454855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454855 (E_RNA) where: Base-Base interactions energy: -341.533 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.939 local terms energy: -171.982241 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -500.785045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.785045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.785045 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -156.963 Base-Backbone interact. energy: 0.111 local terms energy: -159.894928 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -519.236442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236442 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -152.431 Base-Backbone interact. energy: 0.772 local terms energy: -155.406097 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -281.128334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.128334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.128334 (E_RNA) where: Base-Base interactions energy: -153.687 where: short stacking energy: -86.422 Base-Backbone interact. energy: -0.333 local terms energy: -127.108115 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -766.367787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.367787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.367787 (E_RNA) where: Base-Base interactions energy: -534.686 where: short stacking energy: -229.159 Base-Backbone interact. energy: -0.231 local terms energy: -231.450593 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -769.422500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.422500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.422500 (E_RNA) where: Base-Base interactions energy: -537.693 where: short stacking energy: -246.440 Base-Backbone interact. energy: -0.896 local terms energy: -230.833771 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -67.430 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -735.339597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.339597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.339597 (E_RNA) where: Base-Base interactions energy: -523.550 where: short stacking energy: -229.714 Base-Backbone interact. energy: -0.216 local terms energy: -211.573405 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -57.425 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -661.419076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.419076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.419076 (E_RNA) where: Base-Base interactions energy: -459.845 where: short stacking energy: -201.261 Base-Backbone interact. energy: -0.527 local terms energy: -201.046932 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -57.108 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -613.700855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.700855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.700855 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -173.164 Base-Backbone interact. energy: -2.669 local terms energy: -169.194968 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -32.861 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -643.771626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.771626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.771626 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -184.717 Base-Backbone interact. energy: -1.011 local terms energy: -197.900872 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -529.618729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.618729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618729 (E_RNA) where: Base-Base interactions energy: -360.540 where: short stacking energy: -159.977 Base-Backbone interact. energy: -2.421 local terms energy: -166.656911 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -566.146501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146501 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -164.579 Base-Backbone interact. energy: -1.759 local terms energy: -153.139478 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -457.940503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.940503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.940503 (E_RNA) where: Base-Base interactions energy: -295.238 where: short stacking energy: -130.506 Base-Backbone interact. energy: -1.938 local terms energy: -160.764762 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -287.582303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.582303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.582303 (E_RNA) where: Base-Base interactions energy: -153.988 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.108 local terms energy: -133.485753 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -777.138046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.138046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.138046 (E_RNA) where: Base-Base interactions energy: -538.580 where: short stacking energy: -240.717 Base-Backbone interact. energy: -0.756 local terms energy: -237.802627 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -747.009115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.009115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.009115 (E_RNA) where: Base-Base interactions energy: -509.602 where: short stacking energy: -232.812 Base-Backbone interact. energy: -1.019 local terms energy: -236.387988 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -71.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -749.093544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.093544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.093544 (E_RNA) where: Base-Base interactions energy: -530.159 where: short stacking energy: -210.196 Base-Backbone interact. energy: 0.895 local terms energy: -219.829102 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -32.178 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -654.458378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.458378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.458378 (E_RNA) where: Base-Base interactions energy: -460.370 where: short stacking energy: -197.080 Base-Backbone interact. energy: -1.610 local terms energy: -192.478971 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -655.909362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.909362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.909362 (E_RNA) where: Base-Base interactions energy: -461.922 where: short stacking energy: -187.108 Base-Backbone interact. energy: -3.116 local terms energy: -190.871544 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -613.402732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.402732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.402732 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -174.093 Base-Backbone interact. energy: -2.182 local terms energy: -170.832699 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -39.621 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -567.180867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.180867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180867 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -167.758 Base-Backbone interact. energy: -2.157 local terms energy: -177.051141 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -526.840059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.840059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.840059 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -148.138 Base-Backbone interact. energy: -2.560 local terms energy: -172.874372 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -32.385 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -468.308916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.308916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.308916 (E_RNA) where: Base-Base interactions energy: -299.882 where: short stacking energy: -119.019 Base-Backbone interact. energy: 3.082 local terms energy: -171.508223 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -27.595 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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -344.035013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.035013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.035013 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -105.471 Base-Backbone interact. energy: 0.071 local terms energy: -140.857800 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -778.357060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.357060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.357060 (E_RNA) where: Base-Base interactions energy: -543.387 where: short stacking energy: -244.086 Base-Backbone interact. energy: -2.652 local terms energy: -232.317757 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -69.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -753.728725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.728725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.728725 (E_RNA) where: Base-Base interactions energy: -529.481 where: short stacking energy: -221.522 Base-Backbone interact. energy: -2.304 local terms energy: -221.942950 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -62.647 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: 387 Temperature: 1.000000 Total energy: -746.884959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.884959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.884959 (E_RNA) where: Base-Base interactions energy: -510.354 where: short stacking energy: -227.171 Base-Backbone interact. energy: -0.668 local terms energy: -235.862571 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -687.033003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.033003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.033003 (E_RNA) where: Base-Base interactions energy: -479.139 where: short stacking energy: -195.512 Base-Backbone interact. energy: -3.245 local terms energy: -204.649673 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -55.025 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -647.826732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.826732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.826732 (E_RNA) where: Base-Base interactions energy: -441.952 where: short stacking energy: -185.251 Base-Backbone interact. energy: -1.426 local terms energy: -204.448146 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -53.602 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -630.582653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.582653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.582653 (E_RNA) where: Base-Base interactions energy: -451.513 where: short stacking energy: -179.355 Base-Backbone interact. energy: -1.897 local terms energy: -177.173211 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -45.213 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: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -598.107224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107224 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -169.094 Base-Backbone interact. energy: -2.774 local terms energy: -182.117534 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -32.386 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -503.959297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.959297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.959297 (E_RNA) where: Base-Base interactions energy: -327.369 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.033 local terms energy: -176.556557 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -438.468337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.468337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.468337 (E_RNA) where: Base-Base interactions energy: -294.738 where: short stacking energy: -118.255 Base-Backbone interact. energy: 0.626 local terms energy: -144.355904 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -9.991 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -338.460455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.460455 (E_RNA) where: Base-Base interactions energy: -199.828 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.804 local terms energy: -137.829206 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -766.219004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.219004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.219004 (E_RNA) where: Base-Base interactions energy: -541.193 where: short stacking energy: -221.963 Base-Backbone interact. energy: -1.675 local terms energy: -223.351140 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -57.713 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -773.109623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.109623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.109623 (E_RNA) where: Base-Base interactions energy: -544.104 where: short stacking energy: -243.074 Base-Backbone interact. energy: -2.960 local terms energy: -226.046113 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -747.086757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.086757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.086757 (E_RNA) where: Base-Base interactions energy: -515.107 where: short stacking energy: -224.934 Base-Backbone interact. energy: 1.370 local terms energy: -233.349135 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -62.525 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: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -672.112030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.112030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.112030 (E_RNA) where: Base-Base interactions energy: -472.831 where: short stacking energy: -195.612 Base-Backbone interact. energy: 3.409 local terms energy: -202.690587 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -48.971 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -680.619796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.619796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.619796 (E_RNA) where: Base-Base interactions energy: -470.665 where: short stacking energy: -194.040 Base-Backbone interact. energy: 0.098 local terms energy: -210.052791 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -55.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -637.911270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.911270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.911270 (E_RNA) where: Base-Base interactions energy: -448.003 where: short stacking energy: -193.864 Base-Backbone interact. energy: -1.639 local terms energy: -188.268720 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -596.442483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.442483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.442483 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -165.443 Base-Backbone interact. energy: 0.497 local terms energy: -175.725564 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -22.596 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -471.125011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.125011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.125011 (E_RNA) where: Base-Base interactions energy: -306.273 where: short stacking energy: -130.299 Base-Backbone interact. energy: 0.249 local terms energy: -165.101392 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -475.453721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.453721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.453721 (E_RNA) where: Base-Base interactions energy: -325.287 where: short stacking energy: -146.868 Base-Backbone interact. energy: -0.908 local terms energy: -149.259241 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -356.313421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.313421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.313421 (E_RNA) where: Base-Base interactions energy: -217.630 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.680 local terms energy: -138.003671 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -757.522703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.522703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.522703 (E_RNA) where: Base-Base interactions energy: -527.168 where: short stacking energy: -221.190 Base-Backbone interact. energy: 0.112 local terms energy: -230.466147 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -733.292995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.292995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.292995 (E_RNA) where: Base-Base interactions energy: -520.628 where: short stacking energy: -229.748 Base-Backbone interact. energy: -0.289 local terms energy: -212.376392 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -59.700 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: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -746.339204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.339204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.339204 (E_RNA) where: Base-Base interactions energy: -518.751 where: short stacking energy: -238.334 Base-Backbone interact. energy: -0.576 local terms energy: -227.012210 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -64.425 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -711.729512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.729512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.729512 (E_RNA) where: Base-Base interactions energy: -499.666 where: short stacking energy: -214.138 Base-Backbone interact. energy: -1.613 local terms energy: -210.450477 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -58.647 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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -676.953674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.953674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.953674 (E_RNA) where: Base-Base interactions energy: -471.746 where: short stacking energy: -191.124 Base-Backbone interact. energy: -2.321 local terms energy: -202.886065 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -50.300 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -645.873840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.873840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.873840 (E_RNA) where: Base-Base interactions energy: -456.368 where: short stacking energy: -190.622 Base-Backbone interact. energy: -1.153 local terms energy: -188.352618 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -608.045130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.045130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.045130 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -165.334 Base-Backbone interact. energy: -3.514 local terms energy: -190.741545 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -456.887346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.887346 (E_RNA) where: Base-Base interactions energy: -307.858 where: short stacking energy: -136.352 Base-Backbone interact. energy: -1.532 local terms energy: -147.496857 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -23.747 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -463.289148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.289148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.289148 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.807 local terms energy: -154.641138 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -26.317 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: 389 Temperature: 1.350000 Total energy: -350.945597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.945597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.945597 (E_RNA) where: Base-Base interactions energy: -190.697 where: short stacking energy: -98.101 Base-Backbone interact. energy: -1.055 local terms energy: -159.194227 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -756.309127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.309127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.309127 (E_RNA) where: Base-Base interactions energy: -516.306 where: short stacking energy: -228.755 Base-Backbone interact. energy: 0.253 local terms energy: -240.256405 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -737.615764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.615764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.615764 (E_RNA) where: Base-Base interactions energy: -535.039 where: short stacking energy: -210.469 Base-Backbone interact. energy: -0.662 local terms energy: -201.915120 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -740.506385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.506385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.506385 (E_RNA) where: Base-Base interactions energy: -522.328 where: short stacking energy: -231.882 Base-Backbone interact. energy: -0.634 local terms energy: -217.544333 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -34.131 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -713.677339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.677339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.677339 (E_RNA) where: Base-Base interactions energy: -509.498 where: short stacking energy: -229.487 Base-Backbone interact. energy: -1.056 local terms energy: -203.123171 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -642.240923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.240923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.240923 (E_RNA) where: Base-Base interactions energy: -449.038 where: short stacking energy: -200.810 Base-Backbone interact. energy: 1.125 local terms energy: -194.327223 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -44.498 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -623.640405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.640405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.640405 (E_RNA) where: Base-Base interactions energy: -455.631 where: short stacking energy: -185.751 Base-Backbone interact. energy: -0.964 local terms energy: -167.045722 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -39.842 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -524.334464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.334464 (E_RNA) where: Base-Base interactions energy: -358.446 where: short stacking energy: -154.842 Base-Backbone interact. energy: -1.074 local terms energy: -164.813845 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -544.028236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.028236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028236 (E_RNA) where: Base-Base interactions energy: -381.551 where: short stacking energy: -155.284 Base-Backbone interact. energy: -1.322 local terms energy: -161.155315 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -438.833163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.833163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.833163 (E_RNA) where: Base-Base interactions energy: -292.266 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.242 local terms energy: -146.324260 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -331.245899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.245899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.245899 (E_RNA) where: Base-Base interactions energy: -189.723 where: short stacking energy: -92.511 Base-Backbone interact. energy: -0.939 local terms energy: -140.583571 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -760.356788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.356788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.356788 (E_RNA) where: Base-Base interactions energy: -531.113 where: short stacking energy: -229.951 Base-Backbone interact. energy: -0.317 local terms energy: -228.926189 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -65.059 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -763.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.414272 (E_RNA) where: Base-Base interactions energy: -525.890 where: short stacking energy: -231.739 Base-Backbone interact. energy: -1.045 local terms energy: -236.479785 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -710.010588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.010588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.010588 (E_RNA) where: Base-Base interactions energy: -499.174 where: short stacking energy: -200.047 Base-Backbone interact. energy: 0.195 local terms energy: -211.032031 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -53.027 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: 391 Temperature: 1.050000 Total energy: -726.639875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.639875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.639875 (E_RNA) where: Base-Base interactions energy: -511.154 where: short stacking energy: -237.866 Base-Backbone interact. energy: -1.328 local terms energy: -214.158744 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -63.716 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -635.140640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.140640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.140640 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -182.358 Base-Backbone interact. energy: -2.027 local terms energy: -203.059771 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -625.559566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.559566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.559566 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -180.394 Base-Backbone interact. energy: -2.004 local terms energy: -187.176938 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -540.785148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.785148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785148 (E_RNA) where: Base-Base interactions energy: -373.010 where: short stacking energy: -146.783 Base-Backbone interact. energy: -0.427 local terms energy: -167.348411 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -556.699578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699578 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -165.474 Base-Backbone interact. energy: -1.184 local terms energy: -174.302533 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -448.951846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.951846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.951846 (E_RNA) where: Base-Base interactions energy: -291.451 where: short stacking energy: -116.000 Base-Backbone interact. energy: -1.118 local terms energy: -156.382460 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -320.899537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.899537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.899537 (E_RNA) where: Base-Base interactions energy: -190.022 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.788 local terms energy: -130.090263 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -4.707 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: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -778.957952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.957952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.957952 (E_RNA) where: Base-Base interactions energy: -531.151 where: short stacking energy: -234.366 Base-Backbone interact. energy: -1.565 local terms energy: -246.242466 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -41.725 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -747.919479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.919479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.919479 (E_RNA) where: Base-Base interactions energy: -511.999 where: short stacking energy: -228.537 Base-Backbone interact. energy: -0.191 local terms energy: -235.729075 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -66.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -722.087349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.087349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.087349 (E_RNA) where: Base-Base interactions energy: -509.199 where: short stacking energy: -203.020 Base-Backbone interact. energy: -0.953 local terms energy: -211.935909 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -707.630650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.630650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.630650 (E_RNA) where: Base-Base interactions energy: -503.814 where: short stacking energy: -196.934 Base-Backbone interact. energy: -0.558 local terms energy: -203.257716 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -654.851106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.851106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.851106 (E_RNA) where: Base-Base interactions energy: -471.772 where: short stacking energy: -190.749 Base-Backbone interact. energy: -1.251 local terms energy: -181.828428 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -636.718247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.718247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.718247 (E_RNA) where: Base-Base interactions energy: -455.642 where: short stacking energy: -199.690 Base-Backbone interact. energy: -1.591 local terms energy: -179.484774 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -50.615 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -603.067638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.067638 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -182.902 Base-Backbone interact. energy: -0.832 local terms energy: -178.590804 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -43.905 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -530.732666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.732666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732666 (E_RNA) where: Base-Base interactions energy: -376.552 where: short stacking energy: -154.686 Base-Backbone interact. energy: 1.311 local terms energy: -155.491697 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -440.740347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.740347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.740347 (E_RNA) where: Base-Base interactions energy: -286.655 where: short stacking energy: -124.641 Base-Backbone interact. energy: -1.496 local terms energy: -152.589357 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -260.477831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.477831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.477831 (E_RNA) where: Base-Base interactions energy: -130.285 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.485 local terms energy: -129.707675 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -14.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -782.126346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.126346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.126346 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -245.310 Base-Backbone interact. energy: 0.292 local terms energy: -235.269297 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -66.752 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -737.334725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.334725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.334725 (E_RNA) where: Base-Base interactions energy: -503.633 where: short stacking energy: -220.009 Base-Backbone interact. energy: -1.459 local terms energy: -232.242766 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -728.442659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.442659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.442659 (E_RNA) where: Base-Base interactions energy: -523.918 where: short stacking energy: -238.767 Base-Backbone interact. energy: -0.516 local terms energy: -204.008490 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -61.037 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -725.016087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.016087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.016087 (E_RNA) where: Base-Base interactions energy: -519.156 where: short stacking energy: -217.682 Base-Backbone interact. energy: 3.406 local terms energy: -209.265691 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -644.700932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.700932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.700932 (E_RNA) where: Base-Base interactions energy: -452.852 where: short stacking energy: -192.393 Base-Backbone interact. energy: -1.403 local terms energy: -190.446471 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -594.977567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977567 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -165.978 Base-Backbone interact. energy: -1.819 local terms energy: -188.467799 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -587.982761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.982761 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.950 local terms energy: -180.526496 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -522.959700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.959700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.959700 (E_RNA) where: Base-Base interactions energy: -358.302 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.310 local terms energy: -164.348309 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -442.383510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.383510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.383510 (E_RNA) where: Base-Base interactions energy: -271.899 where: short stacking energy: -108.650 Base-Backbone interact. energy: -1.888 local terms energy: -168.596916 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -26.346 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: 393 Temperature: 1.350000 Total energy: -246.597300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.597300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.597300 (E_RNA) where: Base-Base interactions energy: -136.270 where: short stacking energy: -77.635 Base-Backbone interact. energy: -0.752 local terms energy: -109.576091 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -22.694 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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -776.356079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.356079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.356079 (E_RNA) where: Base-Base interactions energy: -543.617 where: short stacking energy: -245.913 Base-Backbone interact. energy: -0.567 local terms energy: -232.172035 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -71.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -731.245068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.245068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.245068 (E_RNA) where: Base-Base interactions energy: -509.876 where: short stacking energy: -230.769 Base-Backbone interact. energy: -0.449 local terms energy: -220.920076 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -729.670835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.670835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.670835 (E_RNA) where: Base-Base interactions energy: -519.184 where: short stacking energy: -196.786 Base-Backbone interact. energy: 0.388 local terms energy: -210.874724 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -709.562705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.562705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.562705 (E_RNA) where: Base-Base interactions energy: -500.855 where: short stacking energy: -214.380 Base-Backbone interact. energy: -2.263 local terms energy: -206.444546 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -642.119822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.119822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.119822 (E_RNA) where: Base-Base interactions energy: -448.109 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.510 local terms energy: -193.500371 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -593.431183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.431183 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -176.813 Base-Backbone interact. energy: -0.857 local terms energy: -187.156672 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -45.820 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: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -594.540350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.540350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540350 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -173.701 Base-Backbone interact. energy: 0.589 local terms energy: -179.153409 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -540.385811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.385811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.385811 (E_RNA) where: Base-Base interactions energy: -349.844 where: short stacking energy: -143.899 Base-Backbone interact. energy: 4.236 local terms energy: -194.777721 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -451.797180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.797180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.797180 (E_RNA) where: Base-Base interactions energy: -314.373 where: short stacking energy: -140.782 Base-Backbone interact. energy: -1.850 local terms energy: -135.573436 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -190.985814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.985814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.985814 (E_RNA) where: Base-Base interactions energy: -67.416 where: short stacking energy: -53.732 Base-Backbone interact. energy: -0.817 local terms energy: -122.752762 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: 9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -772.593502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.593502 (E_RNA) where: Base-Base interactions energy: -541.064 where: short stacking energy: -230.978 Base-Backbone interact. energy: -2.325 local terms energy: -229.204314 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -740.097852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.097852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.097852 (E_RNA) where: Base-Base interactions energy: -516.442 where: short stacking energy: -225.548 Base-Backbone interact. energy: -1.001 local terms energy: -222.654410 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -68.497 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -719.564176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.564176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.564176 (E_RNA) where: Base-Base interactions energy: -518.979 where: short stacking energy: -219.350 Base-Backbone interact. energy: -1.461 local terms energy: -199.124068 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -58.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -681.031514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.031514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.031514 (E_RNA) where: Base-Base interactions energy: -467.248 where: short stacking energy: -199.928 Base-Backbone interact. energy: -0.923 local terms energy: -212.860910 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -54.211 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -663.917026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.917026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.917026 (E_RNA) where: Base-Base interactions energy: -479.250 where: short stacking energy: -181.844 Base-Backbone interact. energy: -1.950 local terms energy: -182.717208 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -583.213796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213796 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -166.155 Base-Backbone interact. energy: -2.804 local terms energy: -178.712523 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -604.277755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.277755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277755 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -180.282 Base-Backbone interact. energy: 1.278 local terms energy: -176.077463 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -519.158654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.158654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158654 (E_RNA) where: Base-Base interactions energy: -359.757 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.132 local terms energy: -159.270484 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -31.853 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: 395 Temperature: 1.300000 Total energy: -456.586955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.586955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.586955 (E_RNA) where: Base-Base interactions energy: -312.131 where: short stacking energy: -145.994 Base-Backbone interact. energy: -2.015 local terms energy: -142.440878 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -197.650674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.650674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.650674 (E_RNA) where: Base-Base interactions energy: -85.020 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.499 local terms energy: -112.131005 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -779.600590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.600590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.600590 (E_RNA) where: Base-Base interactions energy: -541.648 where: short stacking energy: -236.968 Base-Backbone interact. energy: -2.790 local terms energy: -235.163438 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -67.045 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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -733.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.007919 (E_RNA) where: Base-Base interactions energy: -496.727 where: short stacking energy: -222.657 Base-Backbone interact. energy: -0.530 local terms energy: -235.750592 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -64.150 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: 396 Temperature: 1.000000 Total energy: -725.131919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.131919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.131919 (E_RNA) where: Base-Base interactions energy: -530.427 where: short stacking energy: -213.313 Base-Backbone interact. energy: -1.088 local terms energy: -193.616977 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -56.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -666.119542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.119542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.119542 (E_RNA) where: Base-Base interactions energy: -463.317 where: short stacking energy: -192.720 Base-Backbone interact. energy: -0.130 local terms energy: -202.672246 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -47.069 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: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -643.119415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.119415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.119415 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -179.459 Base-Backbone interact. energy: 0.338 local terms energy: -203.115628 where: bonds (distance) C4'-P energy: -36.394 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -41.002 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -567.899338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.899338 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -158.949 Base-Backbone interact. energy: -1.365 local terms energy: -166.478401 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -613.349169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.349169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.349169 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -180.387 Base-Backbone interact. energy: -0.777 local terms energy: -187.466119 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -517.270388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270388 (E_RNA) where: Base-Base interactions energy: -357.231 where: short stacking energy: -162.613 Base-Backbone interact. energy: -1.588 local terms energy: -158.451805 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -34.590 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -468.109361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.109361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.109361 (E_RNA) where: Base-Base interactions energy: -315.588 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.506 local terms energy: -152.014975 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -29.541 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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -252.524876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.524876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.524876 (E_RNA) where: Base-Base interactions energy: -117.334 where: short stacking energy: -70.091 Base-Backbone interact. energy: -0.801 local terms energy: -134.389983 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -766.744530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.744530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.744530 (E_RNA) where: Base-Base interactions energy: -541.389 where: short stacking energy: -235.897 Base-Backbone interact. energy: 0.114 local terms energy: -225.469461 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -739.347202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.347202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.347202 (E_RNA) where: Base-Base interactions energy: -517.221 where: short stacking energy: -230.335 Base-Backbone interact. energy: -1.045 local terms energy: -221.080804 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -61.020 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -736.053766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.053766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.053766 (E_RNA) where: Base-Base interactions energy: -534.338 where: short stacking energy: -217.003 Base-Backbone interact. energy: -0.467 local terms energy: -201.248977 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -55.424 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -686.484554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.484554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.484554 (E_RNA) where: Base-Base interactions energy: -487.321 where: short stacking energy: -210.234 Base-Backbone interact. energy: -0.377 local terms energy: -198.786366 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -639.587382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.587382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.587382 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -179.893 Base-Backbone interact. energy: -1.550 local terms energy: -195.535290 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -590.008814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.008814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008814 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -173.063 Base-Backbone interact. energy: -2.287 local terms energy: -169.479459 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -567.553181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.553181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553181 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -152.011 Base-Backbone interact. energy: -1.422 local terms energy: -177.581974 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -511.801322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.801322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.801322 (E_RNA) where: Base-Base interactions energy: -354.158 where: short stacking energy: -173.339 Base-Backbone interact. energy: 1.372 local terms energy: -159.015361 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -465.013503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.013503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.013503 (E_RNA) where: Base-Base interactions energy: -301.819 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.216 local terms energy: -162.978452 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -28.462 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: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -253.826698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.826698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.826698 (E_RNA) where: Base-Base interactions energy: -126.070 where: short stacking energy: -84.533 Base-Backbone interact. energy: -1.279 local terms energy: -126.477599 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -8.047 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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -761.314340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.314340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.314340 (E_RNA) where: Base-Base interactions energy: -541.580 where: short stacking energy: -227.112 Base-Backbone interact. energy: -2.770 local terms energy: -216.963808 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -745.762618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.762618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.762618 (E_RNA) where: Base-Base interactions energy: -520.560 where: short stacking energy: -238.133 Base-Backbone interact. energy: -0.473 local terms energy: -224.729723 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -66.975 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -736.588445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.588445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.588445 (E_RNA) where: Base-Base interactions energy: -535.980 where: short stacking energy: -213.170 Base-Backbone interact. energy: -0.175 local terms energy: -200.433118 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -38.531 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -54.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -692.225968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.225968 (E_RNA) where: Base-Base interactions energy: -485.323 where: short stacking energy: -199.907 Base-Backbone interact. energy: -0.034 local terms energy: -206.868904 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -674.617960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.617960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.617960 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -196.416 Base-Backbone interact. energy: -1.633 local terms energy: -202.704921 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -638.542810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.542810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.542810 (E_RNA) where: Base-Base interactions energy: -445.427 where: short stacking energy: -186.214 Base-Backbone interact. energy: 2.020 local terms energy: -195.136089 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -567.505874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.505874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.505874 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -179.591 Base-Backbone interact. energy: -0.389 local terms energy: -168.593013 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -41.565 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -501.489092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.489092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.489092 (E_RNA) where: Base-Base interactions energy: -330.151 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.339 local terms energy: -170.999485 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -463.185504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.185504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.185504 (E_RNA) where: Base-Base interactions energy: -297.622 where: short stacking energy: -132.112 Base-Backbone interact. energy: -1.101 local terms energy: -164.462110 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -211.694820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.694820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.694820 (E_RNA) where: Base-Base interactions energy: -99.566 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.617 local terms energy: -111.511278 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: 0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -772.856350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.856350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.856350 (E_RNA) where: Base-Base interactions energy: -541.229 where: short stacking energy: -238.497 Base-Backbone interact. energy: -1.351 local terms energy: -230.276968 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -750.805821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.805821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.805821 (E_RNA) where: Base-Base interactions energy: -522.604 where: short stacking energy: -235.010 Base-Backbone interact. energy: -0.495 local terms energy: -227.706609 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -708.352502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.352502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.352502 (E_RNA) where: Base-Base interactions energy: -506.532 where: short stacking energy: -203.951 Base-Backbone interact. energy: -0.011 local terms energy: -201.809859 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -47.518 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: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -679.185869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.185869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.185869 (E_RNA) where: Base-Base interactions energy: -472.815 where: short stacking energy: -199.448 Base-Backbone interact. energy: -0.940 local terms energy: -205.430985 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -669.962111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.962111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.962111 (E_RNA) where: Base-Base interactions energy: -474.410 where: short stacking energy: -187.063 Base-Backbone interact. energy: -1.915 local terms energy: -193.637156 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -619.372881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.372881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.372881 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -174.627 Base-Backbone interact. energy: 3.567 local terms energy: -193.742371 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -582.791807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791807 (E_RNA) where: Base-Base interactions energy: -402.707 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.801 local terms energy: -179.283488 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -31.632 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: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -502.028865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.028865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028865 (E_RNA) where: Base-Base interactions energy: -328.571 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.929 local terms energy: -172.528795 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -33.108 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -463.197490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.197490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.197490 (E_RNA) where: Base-Base interactions energy: -293.157 where: short stacking energy: -129.043 Base-Backbone interact. energy: -1.739 local terms energy: -168.301601 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -24.856 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: 399 Temperature: 1.350000 Total energy: -231.634326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.634326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.634326 (E_RNA) where: Base-Base interactions energy: -92.054 where: short stacking energy: -76.271 Base-Backbone interact. energy: -0.982 local terms energy: -138.598285 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -779.389836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.389836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.389836 (E_RNA) where: Base-Base interactions energy: -549.997 where: short stacking energy: -250.463 Base-Backbone interact. energy: -1.748 local terms energy: -227.645374 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -72.001 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: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -749.031078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.031078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.031078 (E_RNA) where: Base-Base interactions energy: -528.534 where: short stacking energy: -240.084 Base-Backbone interact. energy: -0.927 local terms energy: -219.570158 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -689.480326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.480326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.480326 (E_RNA) where: Base-Base interactions energy: -478.025 where: short stacking energy: -220.218 Base-Backbone interact. energy: -0.606 local terms energy: -210.849132 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -56.151 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -701.515134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.515134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.515134 (E_RNA) where: Base-Base interactions energy: -501.713 where: short stacking energy: -203.083 Base-Backbone interact. energy: -0.174 local terms energy: -199.628232 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -50.783 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -637.978202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.978202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.978202 (E_RNA) where: Base-Base interactions energy: -448.103 where: short stacking energy: -189.768 Base-Backbone interact. energy: -0.770 local terms energy: -189.105525 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -42.979 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -623.515803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.515803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.515803 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -192.180 Base-Backbone interact. energy: 0.607 local terms energy: -196.052560 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -574.962363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962363 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -177.565 Base-Backbone interact. energy: -0.674 local terms energy: -165.412277 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -510.223090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.223090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.223090 (E_RNA) where: Base-Base interactions energy: -348.568 where: short stacking energy: -152.919 Base-Backbone interact. energy: -2.474 local terms energy: -159.181058 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -469.345411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.345411 (E_RNA) where: Base-Base interactions energy: -312.813 where: short stacking energy: -131.902 Base-Backbone interact. energy: -2.784 local terms energy: -153.748623 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -246.864096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.864096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.864096 (E_RNA) where: Base-Base interactions energy: -129.965 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.335 local terms energy: -116.564530 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: 7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -779.866705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.866705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.866705 (E_RNA) where: Base-Base interactions energy: -538.872 where: short stacking energy: -244.985 Base-Backbone interact. energy: -1.401 local terms energy: -239.592995 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -71.492 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: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -762.266074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.266074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.266074 (E_RNA) where: Base-Base interactions energy: -525.404 where: short stacking energy: -241.749 Base-Backbone interact. energy: -0.792 local terms energy: -236.069209 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -70.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -696.133346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.133346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.133346 (E_RNA) where: Base-Base interactions energy: -484.164 where: short stacking energy: -217.749 Base-Backbone interact. energy: 1.786 local terms energy: -213.755014 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -55.250 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -689.293308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.293308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.293308 (E_RNA) where: Base-Base interactions energy: -500.062 where: short stacking energy: -212.339 Base-Backbone interact. energy: -0.769 local terms energy: -188.462504 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -643.905537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.905537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.905537 (E_RNA) where: Base-Base interactions energy: -465.879 where: short stacking energy: -191.471 Base-Backbone interact. energy: -1.302 local terms energy: -176.724807 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -640.302756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.302756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.302756 (E_RNA) where: Base-Base interactions energy: -449.973 where: short stacking energy: -200.673 Base-Backbone interact. energy: 1.766 local terms energy: -192.095819 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -569.785446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785446 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.212 local terms energy: -163.899100 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -529.251996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.251996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.251996 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.189 local terms energy: -162.532974 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -476.314959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.314959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.314959 (E_RNA) where: Base-Base interactions energy: -317.936 where: short stacking energy: -131.121 Base-Backbone interact. energy: -1.544 local terms energy: -156.835275 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -275.843058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.843058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.843058 (E_RNA) where: Base-Base interactions energy: -144.638 where: short stacking energy: -100.517 Base-Backbone interact. energy: 0.828 local terms energy: -132.033457 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -12.780 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -764.689947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.689947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.689947 (E_RNA) where: Base-Base interactions energy: -529.420 where: short stacking energy: -240.190 Base-Backbone interact. energy: -0.708 local terms energy: -234.562053 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -756.965205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.965205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.965205 (E_RNA) where: Base-Base interactions energy: -527.299 where: short stacking energy: -229.391 Base-Backbone interact. energy: -0.809 local terms energy: -228.856990 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -709.549027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.549027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.549027 (E_RNA) where: Base-Base interactions energy: -492.371 where: short stacking energy: -206.969 Base-Backbone interact. energy: -1.402 local terms energy: -215.776548 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -700.534455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.534455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.534455 (E_RNA) where: Base-Base interactions energy: -501.170 where: short stacking energy: -198.903 Base-Backbone interact. energy: 0.926 local terms energy: -200.289810 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -671.072327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.072327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.072327 (E_RNA) where: Base-Base interactions energy: -480.887 where: short stacking energy: -195.238 Base-Backbone interact. energy: -0.551 local terms energy: -189.634462 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -46.432 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: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -633.024677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.024677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.024677 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -189.966 Base-Backbone interact. energy: -1.044 local terms energy: -203.413183 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -589.584326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.584326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.584326 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.743 local terms energy: -184.694790 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -43.947 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -493.370427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.370427 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.558 local terms energy: -163.527367 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -33.748 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -482.479781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.479781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.479781 (E_RNA) where: Base-Base interactions energy: -339.537 where: short stacking energy: -135.448 Base-Backbone interact. energy: -1.392 local terms energy: -141.550760 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -266.081162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.081162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.081162 (E_RNA) where: Base-Base interactions energy: -148.684 where: short stacking energy: -81.141 Base-Backbone interact. energy: -1.104 local terms energy: -116.293830 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -759.411019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.411019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.411019 (E_RNA) where: Base-Base interactions energy: -524.740 where: short stacking energy: -235.363 Base-Backbone interact. energy: -1.322 local terms energy: -233.348978 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -756.345777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.345777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.345777 (E_RNA) where: Base-Base interactions energy: -531.297 where: short stacking energy: -239.349 Base-Backbone interact. energy: -2.292 local terms energy: -222.757343 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -64.280 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -713.038981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.038981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.038981 (E_RNA) where: Base-Base interactions energy: -479.364 where: short stacking energy: -209.574 Base-Backbone interact. energy: -0.517 local terms energy: -233.158162 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -677.818232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.818232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.818232 (E_RNA) where: Base-Base interactions energy: -475.479 where: short stacking energy: -193.978 Base-Backbone interact. energy: 0.195 local terms energy: -202.534201 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -642.412163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.412163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.412163 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -197.327 Base-Backbone interact. energy: -0.656 local terms energy: -190.455035 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -52.587 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -611.599889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.599889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.599889 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -170.826 Base-Backbone interact. energy: -1.699 local terms energy: -175.682704 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -622.048031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.048031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.048031 (E_RNA) where: Base-Base interactions energy: -441.891 where: short stacking energy: -173.584 Base-Backbone interact. energy: -1.945 local terms energy: -178.212439 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -482.692173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.692173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.692173 (E_RNA) where: Base-Base interactions energy: -324.097 where: short stacking energy: -133.325 Base-Backbone interact. energy: -0.881 local terms energy: -157.713719 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -525.000717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.000717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.000717 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -148.752 Base-Backbone interact. energy: -1.070 local terms energy: -165.633547 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -34.845 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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -243.691613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.691613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.691613 (E_RNA) where: Base-Base interactions energy: -131.141 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.589 local terms energy: -111.961957 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -774.748336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.748336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.748336 (E_RNA) where: Base-Base interactions energy: -546.898 where: short stacking energy: -244.830 Base-Backbone interact. energy: -0.026 local terms energy: -227.823936 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -66.508 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: 404 Temperature: 0.950000 Total energy: -751.531394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.531394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.531394 (E_RNA) where: Base-Base interactions energy: -526.676 where: short stacking energy: -236.084 Base-Backbone interact. energy: -0.595 local terms energy: -224.260547 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -681.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.189930 (E_RNA) where: Base-Base interactions energy: -476.578 where: short stacking energy: -199.572 Base-Backbone interact. energy: -1.315 local terms energy: -203.296631 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -683.122390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.122390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.122390 (E_RNA) where: Base-Base interactions energy: -478.562 where: short stacking energy: -199.247 Base-Backbone interact. energy: 0.031 local terms energy: -204.590775 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -55.111 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -636.426604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.426604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.426604 (E_RNA) where: Base-Base interactions energy: -454.098 where: short stacking energy: -202.093 Base-Backbone interact. energy: -1.624 local terms energy: -180.704778 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -43.213 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: 404 Temperature: 1.150000 Total energy: -582.916595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.916595 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -156.827 Base-Backbone interact. energy: 0.785 local terms energy: -168.091613 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -627.555950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.555950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.555950 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -180.901 Base-Backbone interact. energy: -1.915 local terms energy: -189.595976 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -486.615611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.615611 (E_RNA) where: Base-Base interactions energy: -322.272 where: short stacking energy: -131.606 Base-Backbone interact. energy: 3.057 local terms energy: -167.400279 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -442.798957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.798957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.798957 (E_RNA) where: Base-Base interactions energy: -295.413 where: short stacking energy: -124.511 Base-Backbone interact. energy: -0.644 local terms energy: -146.742705 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -283.402695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.402695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.402695 (E_RNA) where: Base-Base interactions energy: -150.091 where: short stacking energy: -90.156 Base-Backbone interact. energy: -1.504 local terms energy: -131.807157 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -778.941037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.941037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.941037 (E_RNA) where: Base-Base interactions energy: -544.676 where: short stacking energy: -240.459 Base-Backbone interact. energy: -3.230 local terms energy: -231.035267 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -68.294 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: 405 Temperature: 0.950000 Total energy: -758.654434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.654434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.654434 (E_RNA) where: Base-Base interactions energy: -527.505 where: short stacking energy: -228.635 Base-Backbone interact. energy: -1.458 local terms energy: -229.691287 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -68.651 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: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -694.744905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.744905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.744905 (E_RNA) where: Base-Base interactions energy: -491.990 where: short stacking energy: -207.553 Base-Backbone interact. energy: -2.421 local terms energy: -200.334500 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -51.513 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -674.675993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.675993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.675993 (E_RNA) where: Base-Base interactions energy: -471.582 where: short stacking energy: -195.354 Base-Backbone interact. energy: 1.165 local terms energy: -204.258447 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -56.131 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: 405 Temperature: 1.100000 Total energy: -636.903469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.903469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.903469 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -193.757 Base-Backbone interact. energy: -0.231 local terms energy: -187.770517 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -43.192 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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -643.739294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.739294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.739294 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -192.576 Base-Backbone interact. energy: -1.460 local terms energy: -197.839191 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -560.729622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.729622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.729622 (E_RNA) where: Base-Base interactions energy: -375.480 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.018 local terms energy: -185.231895 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -456.773128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.773128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.773128 (E_RNA) where: Base-Base interactions energy: -301.412 where: short stacking energy: -134.726 Base-Backbone interact. energy: -0.402 local terms energy: -154.959415 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -458.169164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.169164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.169164 (E_RNA) where: Base-Base interactions energy: -310.624 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.317 local terms energy: -147.228612 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -269.153023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.153023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.153023 (E_RNA) where: Base-Base interactions energy: -141.235 where: short stacking energy: -88.589 Base-Backbone interact. energy: 1.017 local terms energy: -128.934513 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -11.788 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -776.206593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.206593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.206593 (E_RNA) where: Base-Base interactions energy: -540.479 where: short stacking energy: -245.041 Base-Backbone interact. energy: -0.738 local terms energy: -234.990232 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -70.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -763.660886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.660886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.660886 (E_RNA) where: Base-Base interactions energy: -537.395 where: short stacking energy: -239.817 Base-Backbone interact. energy: -0.471 local terms energy: -225.794357 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -36.805 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -699.985744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.985744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.985744 (E_RNA) where: Base-Base interactions energy: -492.240 where: short stacking energy: -216.386 Base-Backbone interact. energy: 1.134 local terms energy: -208.880242 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -59.245 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -671.867113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.867113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.867113 (E_RNA) where: Base-Base interactions energy: -469.001 where: short stacking energy: -199.200 Base-Backbone interact. energy: -0.920 local terms energy: -201.945739 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -670.628925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.628925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.628925 (E_RNA) where: Base-Base interactions energy: -478.604 where: short stacking energy: -209.213 Base-Backbone interact. energy: -3.277 local terms energy: -188.747622 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -596.776378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.776378 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -167.337 Base-Backbone interact. energy: -1.210 local terms energy: -181.587447 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -558.999582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.999582 (E_RNA) where: Base-Base interactions energy: -369.911 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.312 local terms energy: -188.776968 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -471.945772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.945772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.945772 (E_RNA) where: Base-Base interactions energy: -311.704 where: short stacking energy: -133.422 Base-Backbone interact. energy: 0.120 local terms energy: -160.362715 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -21.922 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: 406 Temperature: 1.300000 Total energy: -442.239966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.239966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.239966 (E_RNA) where: Base-Base interactions energy: -303.409 where: short stacking energy: -129.407 Base-Backbone interact. energy: 0.877 local terms energy: -139.708217 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -20.777 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: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -282.439427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.439427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.439427 (E_RNA) where: Base-Base interactions energy: -157.363 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.802 local terms energy: -124.273934 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -759.827957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.827957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.827957 (E_RNA) where: Base-Base interactions energy: -524.383 where: short stacking energy: -237.101 Base-Backbone interact. energy: -1.096 local terms energy: -234.349320 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -767.167453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.167453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.167453 (E_RNA) where: Base-Base interactions energy: -533.843 where: short stacking energy: -235.582 Base-Backbone interact. energy: -3.145 local terms energy: -230.179546 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -26.934 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -732.595866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.595866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.595866 (E_RNA) where: Base-Base interactions energy: -526.605 where: short stacking energy: -210.632 Base-Backbone interact. energy: -0.951 local terms energy: -205.039196 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -53.409 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -680.595220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.595220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.595220 (E_RNA) where: Base-Base interactions energy: -485.672 where: short stacking energy: -214.783 Base-Backbone interact. energy: -2.343 local terms energy: -192.580888 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -674.246381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.246381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.246381 (E_RNA) where: Base-Base interactions energy: -472.029 where: short stacking energy: -191.599 Base-Backbone interact. energy: 2.927 local terms energy: -205.144136 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -55.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -580.096950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.096950 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -174.713 Base-Backbone interact. energy: 0.598 local terms energy: -181.557206 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -586.360664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360664 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -171.956 Base-Backbone interact. energy: -2.582 local terms energy: -170.051028 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -470.270972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.270972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.270972 (E_RNA) where: Base-Base interactions energy: -323.542 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.565 local terms energy: -146.163705 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -453.802232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.802232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.802232 (E_RNA) where: Base-Base interactions energy: -313.400 where: short stacking energy: -128.673 Base-Backbone interact. energy: 0.942 local terms energy: -141.344097 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -253.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.552868 (E_RNA) where: Base-Base interactions energy: -135.506 where: short stacking energy: -85.008 Base-Backbone interact. energy: -0.299 local terms energy: -117.747850 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -771.080769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.080769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.080769 (E_RNA) where: Base-Base interactions energy: -544.354 where: short stacking energy: -245.407 Base-Backbone interact. energy: -0.360 local terms energy: -226.365996 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -69.802 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -735.367781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.367781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.367781 (E_RNA) where: Base-Base interactions energy: -515.526 where: short stacking energy: -230.806 Base-Backbone interact. energy: -0.024 local terms energy: -219.818065 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -732.864871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.864871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.864871 (E_RNA) where: Base-Base interactions energy: -523.854 where: short stacking energy: -217.910 Base-Backbone interact. energy: -1.759 local terms energy: -207.252407 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -65.086 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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -669.774416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.774416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.774416 (E_RNA) where: Base-Base interactions energy: -472.322 where: short stacking energy: -194.267 Base-Backbone interact. energy: -2.073 local terms energy: -195.379590 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -668.632878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.632878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.632878 (E_RNA) where: Base-Base interactions energy: -469.858 where: short stacking energy: -179.524 Base-Backbone interact. energy: -0.189 local terms energy: -198.586715 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -47.922 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -590.695280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.695280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695280 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -186.939 Base-Backbone interact. energy: 0.138 local terms energy: -180.160586 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -515.114285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.114285 (E_RNA) where: Base-Base interactions energy: -330.324 where: short stacking energy: -131.944 Base-Backbone interact. energy: 0.289 local terms energy: -185.079084 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -553.838697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.838697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.838697 (E_RNA) where: Base-Base interactions energy: -366.870 where: short stacking energy: -161.522 Base-Backbone interact. energy: -2.188 local terms energy: -184.781310 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -455.228805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.228805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.228805 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.598 local terms energy: -147.439421 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -195.048471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.048471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.048471 (E_RNA) where: Base-Base interactions energy: -84.398 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.707 local terms energy: -109.943452 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: 0.208 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)