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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/repRP14-91122f4b/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/repRP14-91122f4b/inputs/seq.fa: 1 curr_seq: _CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUUGGCCCAGGAAACUGGGUGGAAGUAAGGCCCAUUGCACUCCGGGCCUGAAGCAACGCU 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -245.029361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029361 (E_RNA) where: Base-Base interactions energy: -7.293 where: short stacking energy: -7.293 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -412.011968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.011968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.011968 (E_RNA) where: Base-Base interactions energy: -219.050 where: short stacking energy: -179.717 Base-Backbone interact. energy: -0.061 local terms energy: -192.900497 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -334.662328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.662328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662328 (E_RNA) where: Base-Base interactions energy: -155.903 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.019 local terms energy: -178.740043 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -312.443329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.443329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.443329 (E_RNA) where: Base-Base interactions energy: -159.716 where: short stacking energy: -99.798 Base-Backbone interact. energy: -0.184 local terms energy: -152.542792 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -298.290105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.290105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.290105 (E_RNA) where: Base-Base interactions energy: -122.401 where: short stacking energy: -119.043 Base-Backbone interact. energy: -0.019 local terms energy: -175.869554 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -280.202914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.202914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.202914 (E_RNA) where: Base-Base interactions energy: -128.710 where: short stacking energy: -94.443 Base-Backbone interact. energy: -2.042 local terms energy: -149.450922 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -254.526314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.526314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.526314 (E_RNA) where: Base-Base interactions energy: -109.482 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.346 local terms energy: -144.698783 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -17.885 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -255.131199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.131199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.131199 (E_RNA) where: Base-Base interactions energy: -102.088 where: short stacking energy: -102.088 Base-Backbone interact. energy: 0.217 local terms energy: -153.259666 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -245.228457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.228457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.228457 (E_RNA) where: Base-Base interactions energy: -10.628 where: short stacking energy: -10.628 Base-Backbone interact. energy: -0.000 local terms energy: -234.599970 where: bonds (distance) C4'-P energy: -58.795 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -245.376110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.376110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.376110 (E_RNA) where: Base-Base interactions energy: -11.334 where: short stacking energy: -11.334 Base-Backbone interact. energy: -0.000 local terms energy: -234.041581 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -245.463866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.463866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.463866 (E_RNA) where: Base-Base interactions energy: -11.334 where: short stacking energy: -11.334 Base-Backbone interact. energy: -0.000 local terms energy: -234.129973 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -419.910979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.910979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.910979 (E_RNA) where: Base-Base interactions energy: -224.637 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.372 local terms energy: -194.901855 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -370.087028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.087028 (E_RNA) where: Base-Base interactions energy: -189.421 where: short stacking energy: -144.599 Base-Backbone interact. energy: 0.134 local terms energy: -180.800130 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -30.799 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -434.530697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.530697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.530697 (E_RNA) where: Base-Base interactions energy: -261.892 where: short stacking energy: -133.008 Base-Backbone interact. energy: -1.762 local terms energy: -170.876555 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -308.062391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.062391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.062391 (E_RNA) where: Base-Base interactions energy: -145.320 where: short stacking energy: -98.394 Base-Backbone interact. energy: -0.391 local terms energy: -162.351375 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -19.122 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -338.062912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.062912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062912 (E_RNA) where: Base-Base interactions energy: -199.737 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.939 local terms energy: -137.386512 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -15.948 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -273.255685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.255685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.255685 (E_RNA) where: Base-Base interactions energy: -142.004 where: short stacking energy: -69.733 Base-Backbone interact. energy: 0.891 local terms energy: -132.142252 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -1.930 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -224.724430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.724430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.724430 (E_RNA) where: Base-Base interactions energy: -94.918 where: short stacking energy: -57.085 Base-Backbone interact. energy: -2.851 local terms energy: -126.955588 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: 12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -235.213990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.213990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.213990 (E_RNA) where: Base-Base interactions energy: -104.684 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.557 local terms energy: -129.972704 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -242.728299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.728299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.728299 (E_RNA) where: Base-Base interactions energy: -130.322 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.852 local terms energy: -111.554292 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -181.207148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.207148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.207148 (E_RNA) where: Base-Base interactions energy: -72.962 where: short stacking energy: -68.536 Base-Backbone interact. energy: 1.583 local terms energy: -109.827848 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -455.586981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.586981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.586981 (E_RNA) where: Base-Base interactions energy: -270.950 where: short stacking energy: -151.241 Base-Backbone interact. energy: -1.656 local terms energy: -182.980440 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -39.905 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -421.815359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.815359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.815359 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -149.466 Base-Backbone interact. energy: 0.871 local terms energy: -166.840430 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -489.835858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.835858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.835858 (E_RNA) where: Base-Base interactions energy: -322.110 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.894 local terms energy: -166.831466 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -359.810485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.810485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.810485 (E_RNA) where: Base-Base interactions energy: -184.429 where: short stacking energy: -124.377 Base-Backbone interact. energy: -1.017 local terms energy: -174.364994 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -429.166566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.166566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.166566 (E_RNA) where: Base-Base interactions energy: -269.759 where: short stacking energy: -113.936 Base-Backbone interact. energy: -1.276 local terms energy: -158.131395 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -340.100198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.100198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.100198 (E_RNA) where: Base-Base interactions energy: -201.781 where: short stacking energy: -109.209 Base-Backbone interact. energy: 0.724 local terms energy: -139.043276 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -295.152665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.152665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.152665 (E_RNA) where: Base-Base interactions energy: -175.977 where: short stacking energy: -98.154 Base-Backbone interact. energy: -0.482 local terms energy: -118.693567 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -327.120976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.120976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.120976 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.458 local terms energy: -140.857935 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -215.733227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.733227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.733227 (E_RNA) where: Base-Base interactions energy: -82.342 where: short stacking energy: -60.006 Base-Backbone interact. energy: -0.458 local terms energy: -132.933724 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -41.713 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -274.512298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.512298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.512298 (E_RNA) where: Base-Base interactions energy: -143.522 where: short stacking energy: -83.157 Base-Backbone interact. energy: -0.339 local terms energy: -130.651672 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -498.300206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.300206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300206 (E_RNA) where: Base-Base interactions energy: -306.745 where: short stacking energy: -161.837 Base-Backbone interact. energy: -1.428 local terms energy: -190.126826 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -536.588897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.588897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.588897 (E_RNA) where: Base-Base interactions energy: -364.486 where: short stacking energy: -168.123 Base-Backbone interact. energy: -1.384 local terms energy: -170.719468 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -411.995051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.995051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.995051 (E_RNA) where: Base-Base interactions energy: -257.830 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.438 local terms energy: -153.727088 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -22.539 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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -479.112459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.112459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.112459 (E_RNA) where: Base-Base interactions energy: -309.631 where: short stacking energy: -144.413 Base-Backbone interact. energy: 0.380 local terms energy: -169.861409 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -433.979506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.979506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.979506 (E_RNA) where: Base-Base interactions energy: -263.923 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.924 local terms energy: -169.132466 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -29.736 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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -406.013318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.013318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.013318 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -119.691 Base-Backbone interact. energy: -1.066 local terms energy: -150.737065 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -26.176 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -322.775602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.775602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.775602 (E_RNA) where: Base-Base interactions energy: -186.958 where: short stacking energy: -122.627 Base-Backbone interact. energy: -1.170 local terms energy: -134.648437 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -348.286427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.286427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.286427 (E_RNA) where: Base-Base interactions energy: -215.866 where: short stacking energy: -100.397 Base-Backbone interact. energy: -1.633 local terms energy: -130.786797 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -205.894207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.894207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.894207 (E_RNA) where: Base-Base interactions energy: -86.797 where: short stacking energy: -80.329 Base-Backbone interact. energy: -0.468 local terms energy: -118.629056 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -312.811503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.811503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.811503 (E_RNA) where: Base-Base interactions energy: -196.688 where: short stacking energy: -83.831 Base-Backbone interact. energy: 2.291 local terms energy: -118.414925 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -559.389985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.389985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389985 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.441 local terms energy: -183.797325 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -28.416 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -481.436415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.436415 (E_RNA) where: Base-Base interactions energy: -297.050 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.982 local terms energy: -183.403660 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -542.789654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789654 (E_RNA) where: Base-Base interactions energy: -367.462 where: short stacking energy: -162.583 Base-Backbone interact. energy: -2.834 local terms energy: -172.493853 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -32.346 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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -419.060523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.060523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.060523 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.476 local terms energy: -158.723445 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -469.415231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.415231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.415231 (E_RNA) where: Base-Base interactions energy: -307.412 where: short stacking energy: -150.594 Base-Backbone interact. energy: -2.088 local terms energy: -159.915799 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -415.126290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.126290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.126290 (E_RNA) where: Base-Base interactions energy: -258.786 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.491 local terms energy: -155.849024 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -380.416351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.416351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.416351 (E_RNA) where: Base-Base interactions energy: -231.464 where: short stacking energy: -109.362 Base-Backbone interact. energy: -0.273 local terms energy: -148.679617 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -19.978 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -317.511156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.511156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.511156 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.469 local terms energy: -136.880034 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -323.040624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.040624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.040624 (E_RNA) where: Base-Base interactions energy: -203.907 where: short stacking energy: -104.300 Base-Backbone interact. energy: -0.381 local terms energy: -118.752956 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -10.209 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -187.987062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.987062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.987062 (E_RNA) where: Base-Base interactions energy: -75.113 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.391 local terms energy: -112.483611 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: 2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -573.406943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406943 (E_RNA) where: Base-Base interactions energy: -391.020 where: short stacking energy: -155.745 Base-Backbone interact. energy: -1.095 local terms energy: -181.292618 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -553.379092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.379092 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -180.385 Base-Backbone interact. energy: -1.697 local terms energy: -174.209375 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -496.221050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.221050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.221050 (E_RNA) where: Base-Base interactions energy: -322.777 where: short stacking energy: -144.530 Base-Backbone interact. energy: -1.165 local terms energy: -172.278884 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -412.994206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.994206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.994206 (E_RNA) where: Base-Base interactions energy: -248.170 where: short stacking energy: -126.625 Base-Backbone interact. energy: -0.131 local terms energy: -164.693016 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -513.838557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.838557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.838557 (E_RNA) where: Base-Base interactions energy: -350.017 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.217 local terms energy: -163.604594 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -416.008828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.008828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.008828 (E_RNA) where: Base-Base interactions energy: -268.175 where: short stacking energy: -121.065 Base-Backbone interact. energy: -1.349 local terms energy: -146.484286 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -435.033102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.033102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.033102 (E_RNA) where: Base-Base interactions energy: -273.410 where: short stacking energy: -123.460 Base-Backbone interact. energy: -2.280 local terms energy: -159.342837 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -29.551 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -428.234143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.234143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.234143 (E_RNA) where: Base-Base interactions energy: -279.227 where: short stacking energy: -131.195 Base-Backbone interact. energy: -1.835 local terms energy: -147.172256 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -291.774820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.774820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.774820 (E_RNA) where: Base-Base interactions energy: -154.418 where: short stacking energy: -96.492 Base-Backbone interact. energy: 0.331 local terms energy: -137.687408 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -191.563026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.563026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.563026 (E_RNA) where: Base-Base interactions energy: -75.033 where: short stacking energy: -52.991 Base-Backbone interact. energy: 0.281 local terms energy: -116.810435 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -582.750682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.750682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750682 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -177.454 Base-Backbone interact. energy: -2.677 local terms energy: -194.919812 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -560.006023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006023 (E_RNA) where: Base-Base interactions energy: -370.365 where: short stacking energy: -147.697 Base-Backbone interact. energy: -0.220 local terms energy: -189.421187 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -36.187 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -545.958522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.958522 (E_RNA) where: Base-Base interactions energy: -366.128 where: short stacking energy: -162.355 Base-Backbone interact. energy: -1.936 local terms energy: -177.894408 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -435.396482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.396482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.396482 (E_RNA) where: Base-Base interactions energy: -268.080 where: short stacking energy: -118.978 Base-Backbone interact. energy: 0.692 local terms energy: -168.008340 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -510.300406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.300406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.300406 (E_RNA) where: Base-Base interactions energy: -322.294 where: short stacking energy: -152.257 Base-Backbone interact. energy: 1.258 local terms energy: -189.264244 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -43.658 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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -399.700948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.700948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.700948 (E_RNA) where: Base-Base interactions energy: -237.533 where: short stacking energy: -119.130 Base-Backbone interact. energy: 1.922 local terms energy: -164.089871 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -29.673 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -452.910270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.910270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.910270 (E_RNA) where: Base-Base interactions energy: -283.696 where: short stacking energy: -133.212 Base-Backbone interact. energy: 0.495 local terms energy: -169.709722 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -25.482 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -426.263862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.263862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.263862 (E_RNA) where: Base-Base interactions energy: -283.285 where: short stacking energy: -127.711 Base-Backbone interact. energy: 4.975 local terms energy: -147.954457 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -316.020759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.020759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.020759 (E_RNA) where: Base-Base interactions energy: -196.219 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.269 local terms energy: -119.532064 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -192.750215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.750215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.750215 (E_RNA) where: Base-Base interactions energy: -80.452 where: short stacking energy: -57.339 Base-Backbone interact. energy: 0.273 local terms energy: -112.571614 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: 4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -603.787722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.787722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.787722 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -197.251 Base-Backbone interact. energy: -2.431 local terms energy: -204.268824 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -37.588 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -572.654003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.654003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654003 (E_RNA) where: Base-Base interactions energy: -399.818 where: short stacking energy: -153.114 Base-Backbone interact. energy: -1.138 local terms energy: -171.697723 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -34.949 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -552.063272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063272 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.878 local terms energy: -183.545487 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -524.419504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.419504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.419504 (E_RNA) where: Base-Base interactions energy: -356.068 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.257 local terms energy: -168.094326 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -38.720 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -445.324163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.324163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.324163 (E_RNA) where: Base-Base interactions energy: -286.968 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.481 local terms energy: -157.874586 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -423.317867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.317867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.317867 (E_RNA) where: Base-Base interactions energy: -272.016 where: short stacking energy: -125.292 Base-Backbone interact. energy: 1.755 local terms energy: -153.057153 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -20.234 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -463.202010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.202010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.202010 (E_RNA) where: Base-Base interactions energy: -326.822 where: short stacking energy: -152.969 Base-Backbone interact. energy: -1.043 local terms energy: -135.337718 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -419.316425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.316425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.316425 (E_RNA) where: Base-Base interactions energy: -278.388 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.225 local terms energy: -140.703143 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -36.805 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -333.574130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.574130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.574130 (E_RNA) where: Base-Base interactions energy: -184.634 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.690 local terms energy: -148.249598 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -176.148512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.148512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.148512 (E_RNA) where: Base-Base interactions energy: -53.621 where: short stacking energy: -51.678 Base-Backbone interact. energy: 0.051 local terms energy: -122.577983 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -597.134695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134695 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -187.331 Base-Backbone interact. energy: 0.486 local terms energy: -193.502123 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -42.930 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -605.137648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.137648 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -165.781 Base-Backbone interact. energy: -1.603 local terms energy: -175.775297 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -578.068947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.068947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068947 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -163.229 Base-Backbone interact. energy: -1.669 local terms energy: -178.231990 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -535.356321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.356321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.356321 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.422 local terms energy: -196.664528 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -24.087 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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -442.666773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.666773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.666773 (E_RNA) where: Base-Base interactions energy: -276.180 where: short stacking energy: -137.831 Base-Backbone interact. energy: -1.649 local terms energy: -164.837830 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -342.110956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.110956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.110956 (E_RNA) where: Base-Base interactions energy: -195.452 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.585 local terms energy: -146.074274 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -462.375047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.375047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.375047 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -141.082 Base-Backbone interact. energy: -2.312 local terms energy: -159.210558 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -373.797579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.797579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.797579 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -123.289 Base-Backbone interact. energy: 1.120 local terms energy: -134.432867 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -15.793 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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -218.052925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.052925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.052925 (E_RNA) where: Base-Base interactions energy: -104.267 where: short stacking energy: -62.081 Base-Backbone interact. energy: -0.780 local terms energy: -113.006070 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: 6.885 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -204.267927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.267927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.267927 (E_RNA) where: Base-Base interactions energy: -89.504 where: short stacking energy: -66.658 Base-Backbone interact. energy: 0.042 local terms energy: -114.805756 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -595.831154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.831154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831154 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -192.964 Base-Backbone interact. energy: 0.656 local terms energy: -197.260553 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -615.676692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.676692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.676692 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -183.777 Base-Backbone interact. energy: -1.211 local terms energy: -197.871598 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -598.209853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.209853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209853 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -160.596 Base-Backbone interact. energy: -2.485 local terms energy: -180.263336 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -22.873 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -553.297445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297445 (E_RNA) where: Base-Base interactions energy: -368.776 where: short stacking energy: -155.939 Base-Backbone interact. energy: 1.737 local terms energy: -186.258340 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -40.811 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -489.729496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729496 (E_RNA) where: Base-Base interactions energy: -326.126 where: short stacking energy: -140.329 Base-Backbone interact. energy: -2.306 local terms energy: -161.297298 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.216 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -494.287842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.287842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.287842 (E_RNA) where: Base-Base interactions energy: -319.161 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.888 local terms energy: -174.238833 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -31.805 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -311.420910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.420910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.420910 (E_RNA) where: Base-Base interactions energy: -191.016 where: short stacking energy: -108.075 Base-Backbone interact. energy: 2.799 local terms energy: -123.203363 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -385.134115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.134115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134115 (E_RNA) where: Base-Base interactions energy: -238.825 where: short stacking energy: -122.145 Base-Backbone interact. energy: -1.297 local terms energy: -145.012057 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -205.240127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.240127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.240127 (E_RNA) where: Base-Base interactions energy: -97.098 where: short stacking energy: -63.500 Base-Backbone interact. energy: 0.943 local terms energy: -109.084776 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -242.624006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.624006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.624006 (E_RNA) where: Base-Base interactions energy: -136.400 where: short stacking energy: -75.032 Base-Backbone interact. energy: 1.457 local terms energy: -107.680877 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -4.404 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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -586.437460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437460 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.868 local terms energy: -193.270935 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -41.215 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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -613.038997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.038997 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -199.834 Base-Backbone interact. energy: -0.776 local terms energy: -188.433827 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -51.566 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -580.766229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766229 (E_RNA) where: Base-Base interactions energy: -404.425 where: short stacking energy: -183.771 Base-Backbone interact. energy: 2.992 local terms energy: -179.333925 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -43.057 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -538.244734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.244734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.244734 (E_RNA) where: Base-Base interactions energy: -351.445 where: short stacking energy: -151.214 Base-Backbone interact. energy: 2.214 local terms energy: -189.014036 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -34.069 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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -468.970623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.970623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.970623 (E_RNA) where: Base-Base interactions energy: -314.716 where: short stacking energy: -137.651 Base-Backbone interact. energy: -1.327 local terms energy: -152.928161 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -24.552 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -515.185679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.185679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185679 (E_RNA) where: Base-Base interactions energy: -331.713 where: short stacking energy: -164.633 Base-Backbone interact. energy: -2.508 local terms energy: -180.964503 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -410.867719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.867719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.867719 (E_RNA) where: Base-Base interactions energy: -251.551 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.470 local terms energy: -158.846307 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -400.105553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.105553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.105553 (E_RNA) where: Base-Base interactions energy: -265.038 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.301 local terms energy: -134.766056 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -269.699104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.699104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.699104 (E_RNA) where: Base-Base interactions energy: -138.248 where: short stacking energy: -68.526 Base-Backbone interact. energy: -0.103 local terms energy: -131.348561 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -5.437 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: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -188.643663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.643663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.643663 (E_RNA) where: Base-Base interactions energy: -67.488 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.467 local terms energy: -120.688379 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -607.847502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.847502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847502 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -185.017 Base-Backbone interact. energy: -2.167 local terms energy: -190.140741 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -655.046068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.046068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.046068 (E_RNA) where: Base-Base interactions energy: -453.454 where: short stacking energy: -201.530 Base-Backbone interact. energy: -1.478 local terms energy: -200.114025 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -52.400 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -572.503430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.503430 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.680 local terms energy: -176.709818 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -551.550790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.550790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550790 (E_RNA) where: Base-Base interactions energy: -363.638 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.261 local terms energy: -187.651734 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -38.344 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -442.140121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.140121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.140121 (E_RNA) where: Base-Base interactions energy: -288.978 where: short stacking energy: -118.736 Base-Backbone interact. energy: -1.898 local terms energy: -151.264106 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -18.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -430.555132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.555132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.555132 (E_RNA) where: Base-Base interactions energy: -263.021 where: short stacking energy: -115.740 Base-Backbone interact. energy: 0.965 local terms energy: -168.499328 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -522.488404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.488404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.488404 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -160.809 Base-Backbone interact. energy: -1.614 local terms energy: -163.792611 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -35.818 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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -430.683942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.683942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.683942 (E_RNA) where: Base-Base interactions energy: -279.061 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.367 local terms energy: -151.256011 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -266.425509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.425509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.425509 (E_RNA) where: Base-Base interactions energy: -141.476 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.889 local terms energy: -124.060159 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -3.400 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -195.613829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.613829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.613829 (E_RNA) where: Base-Base interactions energy: -83.164 where: short stacking energy: -72.097 Base-Backbone interact. energy: -0.914 local terms energy: -111.535399 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: 9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -664.174393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.174393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.174393 (E_RNA) where: Base-Base interactions energy: -456.690 where: short stacking energy: -189.152 Base-Backbone interact. energy: -0.330 local terms energy: -207.155141 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -594.797888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797888 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -167.736 Base-Backbone interact. energy: -2.297 local terms energy: -184.660004 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -36.759 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -581.963193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.963193 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.825 local terms energy: -181.827023 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -23.789 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -580.589197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.589197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589197 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -178.645 Base-Backbone interact. energy: -1.117 local terms energy: -188.940712 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -440.779789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.779789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.779789 (E_RNA) where: Base-Base interactions energy: -268.249 where: short stacking energy: -130.346 Base-Backbone interact. energy: -1.999 local terms energy: -170.531959 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -26.273 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -401.245160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.245160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.245160 (E_RNA) where: Base-Base interactions energy: -251.323 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.625 local terms energy: -149.296967 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -489.123818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.123818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.123818 (E_RNA) where: Base-Base interactions energy: -318.001 where: short stacking energy: -137.308 Base-Backbone interact. energy: -2.304 local terms energy: -168.818607 where: bonds (distance) C4'-P energy: -40.072 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -400.142256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.142256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.142256 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.053 local terms energy: -162.114771 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -21.877 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: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -278.376537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.376537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.376537 (E_RNA) where: Base-Base interactions energy: -161.978 where: short stacking energy: -78.753 Base-Backbone interact. energy: -0.275 local terms energy: -116.123927 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -227.894304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.894304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.894304 (E_RNA) where: Base-Base interactions energy: -119.075 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.985 local terms energy: -107.833423 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -688.141889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.141889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.141889 (E_RNA) where: Base-Base interactions energy: -473.561 where: short stacking energy: -205.092 Base-Backbone interact. energy: -2.572 local terms energy: -212.009394 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -586.972257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.972257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972257 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -171.179 Base-Backbone interact. energy: -1.933 local terms energy: -178.208829 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -584.763911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763911 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.155 local terms energy: -182.840049 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -581.417182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.417182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417182 (E_RNA) where: Base-Base interactions energy: -396.734 where: short stacking energy: -173.588 Base-Backbone interact. energy: -2.717 local terms energy: -181.966062 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -456.439462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.439462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.439462 (E_RNA) where: Base-Base interactions energy: -293.489 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.362 local terms energy: -162.588755 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -493.486676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.486676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.486676 (E_RNA) where: Base-Base interactions energy: -329.186 where: short stacking energy: -151.925 Base-Backbone interact. energy: 0.326 local terms energy: -164.626554 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -35.539 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: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -408.907678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.907678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.907678 (E_RNA) where: Base-Base interactions energy: -248.507 where: short stacking energy: -134.895 Base-Backbone interact. energy: 2.543 local terms energy: -162.943811 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -24.754 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: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -328.299036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.299036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.299036 (E_RNA) where: Base-Base interactions energy: -198.773 where: short stacking energy: -102.666 Base-Backbone interact. energy: -0.357 local terms energy: -129.168802 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -10.421 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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -355.657301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.657301 (E_RNA) where: Base-Base interactions energy: -242.300 where: short stacking energy: -98.044 Base-Backbone interact. energy: 0.124 local terms energy: -113.480886 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -238.191280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.191280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.191280 (E_RNA) where: Base-Base interactions energy: -126.700 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.854 local terms energy: -110.637992 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -685.987310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.987310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.987310 (E_RNA) where: Base-Base interactions energy: -469.068 where: short stacking energy: -225.462 Base-Backbone interact. energy: -0.722 local terms energy: -216.197922 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -59.948 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: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -587.416965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.416965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416965 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -168.127 Base-Backbone interact. energy: -1.725 local terms energy: -170.994459 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -34.394 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -585.352760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.352760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352760 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -185.312 Base-Backbone interact. energy: -0.889 local terms energy: -191.783403 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -27.151 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -536.663047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663047 (E_RNA) where: Base-Base interactions energy: -351.914 where: short stacking energy: -152.055 Base-Backbone interact. energy: -1.399 local terms energy: -183.350083 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -510.606481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.606481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.606481 (E_RNA) where: Base-Base interactions energy: -325.380 where: short stacking energy: -150.875 Base-Backbone interact. energy: -2.348 local terms energy: -182.878629 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -471.875320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.875320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.875320 (E_RNA) where: Base-Base interactions energy: -298.596 where: short stacking energy: -131.201 Base-Backbone interact. energy: -1.915 local terms energy: -171.364724 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -24.013 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: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -392.494361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.494361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.494361 (E_RNA) where: Base-Base interactions energy: -235.554 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.688 local terms energy: -156.252219 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -386.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.844250 (E_RNA) where: Base-Base interactions energy: -241.202 where: short stacking energy: -107.081 Base-Backbone interact. energy: 1.627 local terms energy: -147.269591 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -13.772 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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -328.777901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.777901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.777901 (E_RNA) where: Base-Base interactions energy: -179.632 where: short stacking energy: -95.527 Base-Backbone interact. energy: -0.339 local terms energy: -148.806207 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -217.477331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.477331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477331 (E_RNA) where: Base-Base interactions energy: -102.352 where: short stacking energy: -63.028 Base-Backbone interact. energy: -0.814 local terms energy: -114.311259 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -1.377 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -693.000545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.000545 (E_RNA) where: Base-Base interactions energy: -480.095 where: short stacking energy: -210.724 Base-Backbone interact. energy: -2.022 local terms energy: -210.883602 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -618.375168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.375168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.375168 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -199.628 Base-Backbone interact. energy: -0.246 local terms energy: -205.234794 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -572.643492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643492 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -174.528 Base-Backbone interact. energy: -1.779 local terms energy: -186.512744 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -41.960 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: 17 Temperature: 1.050000 Total energy: -554.091534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.091534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.091534 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -174.430 Base-Backbone interact. energy: -0.956 local terms energy: -184.092930 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -508.984253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.984253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984253 (E_RNA) where: Base-Base interactions energy: -325.686 where: short stacking energy: -156.995 Base-Backbone interact. energy: -1.242 local terms energy: -182.055626 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -454.099385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.099385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.099385 (E_RNA) where: Base-Base interactions energy: -300.918 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.571 local terms energy: -152.610643 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -431.250779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.250779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.250779 (E_RNA) where: Base-Base interactions energy: -290.733 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.019 local terms energy: -140.498417 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -406.173685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.173685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.173685 (E_RNA) where: Base-Base interactions energy: -248.282 where: short stacking energy: -126.080 Base-Backbone interact. energy: -0.989 local terms energy: -156.902642 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -354.151952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.151952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.151952 (E_RNA) where: Base-Base interactions energy: -206.425 where: short stacking energy: -111.624 Base-Backbone interact. energy: -1.215 local terms energy: -146.511908 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -22.793 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -242.470956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.470956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.470956 (E_RNA) where: Base-Base interactions energy: -117.953 where: short stacking energy: -78.908 Base-Backbone interact. energy: -0.170 local terms energy: -124.347400 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -696.893061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.893061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.893061 (E_RNA) where: Base-Base interactions energy: -487.038 where: short stacking energy: -219.122 Base-Backbone interact. energy: -1.665 local terms energy: -208.189365 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -58.908 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -630.501430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.501430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.501430 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -182.105 Base-Backbone interact. energy: -1.799 local terms energy: -192.218280 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -27.407 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -573.337642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.337642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337642 (E_RNA) where: Base-Base interactions energy: -386.170 where: short stacking energy: -179.790 Base-Backbone interact. energy: 0.056 local terms energy: -187.223430 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -550.834461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.834461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834461 (E_RNA) where: Base-Base interactions energy: -359.512 where: short stacking energy: -172.730 Base-Backbone interact. energy: 0.694 local terms energy: -192.016543 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -477.664145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.664145 (E_RNA) where: Base-Base interactions energy: -307.753 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.630 local terms energy: -169.281408 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -25.491 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -488.508874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.508874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.508874 (E_RNA) where: Base-Base interactions energy: -337.826 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.205 local terms energy: -150.477661 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -38.469 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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -450.294222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.294222 (E_RNA) where: Base-Base interactions energy: -300.365 where: short stacking energy: -127.786 Base-Backbone interact. energy: 0.788 local terms energy: -150.716813 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -319.830788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.830788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.830788 (E_RNA) where: Base-Base interactions energy: -175.653 where: short stacking energy: -99.851 Base-Backbone interact. energy: -0.370 local terms energy: -143.807137 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -16.088 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: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -340.157981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.157981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157981 (E_RNA) where: Base-Base interactions energy: -213.237 where: short stacking energy: -88.917 Base-Backbone interact. energy: -1.150 local terms energy: -125.770138 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -4.260 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -209.435428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.435428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.435428 (E_RNA) where: Base-Base interactions energy: -90.154 where: short stacking energy: -63.810 Base-Backbone interact. energy: 1.740 local terms energy: -121.021945 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -669.821269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.821269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.821269 (E_RNA) where: Base-Base interactions energy: -458.067 where: short stacking energy: -203.209 Base-Backbone interact. energy: -1.945 local terms energy: -209.809285 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -645.552984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.552984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.552984 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -184.527 Base-Backbone interact. energy: -0.833 local terms energy: -212.392209 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -567.055415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.055415 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.213 local terms energy: -187.693889 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -528.041199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041199 (E_RNA) where: Base-Base interactions energy: -343.167 where: short stacking energy: -158.240 Base-Backbone interact. energy: -1.579 local terms energy: -183.295573 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -41.221 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -481.166515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.166515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.166515 (E_RNA) where: Base-Base interactions energy: -307.025 where: short stacking energy: -140.734 Base-Backbone interact. energy: -1.476 local terms energy: -172.665603 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -485.517217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.517217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.517217 (E_RNA) where: Base-Base interactions energy: -328.017 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.091 local terms energy: -157.409059 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -33.504 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -452.418361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.418361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.418361 (E_RNA) where: Base-Base interactions energy: -306.823 where: short stacking energy: -138.997 Base-Backbone interact. energy: -1.253 local terms energy: -144.341944 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -342.054929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054929 (E_RNA) where: Base-Base interactions energy: -215.414 where: short stacking energy: -105.310 Base-Backbone interact. energy: -0.257 local terms energy: -126.383859 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -313.709641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.709641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.709641 (E_RNA) where: Base-Base interactions energy: -169.626 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.019 local terms energy: -144.064301 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -175.196914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.196914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.196914 (E_RNA) where: Base-Base interactions energy: -60.997 where: short stacking energy: -58.515 Base-Backbone interact. energy: -0.761 local terms energy: -113.438989 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: 5.687 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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -676.967572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.967572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.967572 (E_RNA) where: Base-Base interactions energy: -465.092 where: short stacking energy: -198.296 Base-Backbone interact. energy: -0.068 local terms energy: -211.807421 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -653.681321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.681321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.681321 (E_RNA) where: Base-Base interactions energy: -464.684 where: short stacking energy: -218.731 Base-Backbone interact. energy: -1.988 local terms energy: -187.008804 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -59.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -560.887050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.887050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.887050 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -182.203 Base-Backbone interact. energy: -0.961 local terms energy: -191.995003 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -526.248144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.248144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.248144 (E_RNA) where: Base-Base interactions energy: -342.151 where: short stacking energy: -163.624 Base-Backbone interact. energy: -1.142 local terms energy: -182.955429 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -37.276 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -511.182176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.182176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.182176 (E_RNA) where: Base-Base interactions energy: -324.556 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.658 local terms energy: -185.968117 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -39.300 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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -473.369992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.369992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.369992 (E_RNA) where: Base-Base interactions energy: -298.257 where: short stacking energy: -148.489 Base-Backbone interact. energy: 1.661 local terms energy: -176.773990 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -464.525835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.525835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.525835 (E_RNA) where: Base-Base interactions energy: -301.663 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.696 local terms energy: -162.167107 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -340.060557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.060557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.060557 (E_RNA) where: Base-Base interactions energy: -193.317 where: short stacking energy: -108.933 Base-Backbone interact. energy: -0.784 local terms energy: -145.959238 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -28.296 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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -336.591995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.591995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.591995 (E_RNA) where: Base-Base interactions energy: -200.398 where: short stacking energy: -104.403 Base-Backbone interact. energy: -0.389 local terms energy: -135.804533 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -188.155347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.155347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.155347 (E_RNA) where: Base-Base interactions energy: -69.090 where: short stacking energy: -66.218 Base-Backbone interact. energy: 1.724 local terms energy: -120.789229 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -659.009629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.009629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.009629 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -193.517 Base-Backbone interact. energy: -1.203 local terms energy: -211.865512 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -657.555164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.555164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.555164 (E_RNA) where: Base-Base interactions energy: -451.440 where: short stacking energy: -193.018 Base-Backbone interact. energy: -0.436 local terms energy: -205.678957 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -55.701 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: 21 Temperature: 1.000000 Total energy: -572.931919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931919 (E_RNA) where: Base-Base interactions energy: -396.041 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.622 local terms energy: -176.268534 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -34.755 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: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -583.055721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055721 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -184.013 Base-Backbone interact. energy: -0.953 local terms energy: -193.323495 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -55.414 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -512.535202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.535202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.535202 (E_RNA) where: Base-Base interactions energy: -336.062 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.990 local terms energy: -175.482782 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -482.299349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.299349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.299349 (E_RNA) where: Base-Base interactions energy: -312.036 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.770 local terms energy: -169.493533 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -450.165071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.165071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.165071 (E_RNA) where: Base-Base interactions energy: -299.091 where: short stacking energy: -133.782 Base-Backbone interact. energy: -1.816 local terms energy: -149.258235 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -358.636954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.636954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.636954 (E_RNA) where: Base-Base interactions energy: -223.344 where: short stacking energy: -97.749 Base-Backbone interact. energy: -2.268 local terms energy: -133.025107 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -321.068960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.068960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.068960 (E_RNA) where: Base-Base interactions energy: -174.156 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.910 local terms energy: -146.003362 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -186.630657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.630657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.630657 (E_RNA) where: Base-Base interactions energy: -99.290 where: short stacking energy: -63.161 Base-Backbone interact. energy: 2.762 local terms energy: -90.102898 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: 6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -671.728481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.728481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.728481 (E_RNA) where: Base-Base interactions energy: -449.692 where: short stacking energy: -200.818 Base-Backbone interact. energy: -1.260 local terms energy: -220.776671 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -664.677605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.677605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.677605 (E_RNA) where: Base-Base interactions energy: -454.087 where: short stacking energy: -204.826 Base-Backbone interact. energy: -0.152 local terms energy: -210.437949 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -29.874 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: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -615.443209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.443209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.443209 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -197.323 Base-Backbone interact. energy: -1.757 local terms energy: -206.049967 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -30.058 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -547.401373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.401373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.401373 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -151.698 Base-Backbone interact. energy: 1.130 local terms energy: -176.313080 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -23.193 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: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -477.312985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.312985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.312985 (E_RNA) where: Base-Base interactions energy: -295.988 where: short stacking energy: -135.272 Base-Backbone interact. energy: -1.161 local terms energy: -180.163480 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -505.696559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.696559 (E_RNA) where: Base-Base interactions energy: -359.330 where: short stacking energy: -150.805 Base-Backbone interact. energy: 0.682 local terms energy: -147.048630 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -405.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.737633 (E_RNA) where: Base-Base interactions energy: -243.421 where: short stacking energy: -135.504 Base-Backbone interact. energy: 0.563 local terms energy: -162.879080 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -477.038675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.038675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.038675 (E_RNA) where: Base-Base interactions energy: -322.727 where: short stacking energy: -154.434 Base-Backbone interact. energy: 0.577 local terms energy: -154.888794 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -314.883593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.883593 (E_RNA) where: Base-Base interactions energy: -179.604 where: short stacking energy: -110.101 Base-Backbone interact. energy: 1.496 local terms energy: -136.774763 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -185.160591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.160591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.160591 (E_RNA) where: Base-Base interactions energy: -72.413 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.081 local terms energy: -112.666718 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -676.935394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.935394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.935394 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -201.000 Base-Backbone interact. energy: 0.164 local terms energy: -230.003595 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -671.049706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.049706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.049706 (E_RNA) where: Base-Base interactions energy: -461.277 where: short stacking energy: -189.535 Base-Backbone interact. energy: -0.679 local terms energy: -209.093016 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -596.270810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.270810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.270810 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -197.044 Base-Backbone interact. energy: -0.916 local terms energy: -192.249990 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -486.342418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.342418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.342418 (E_RNA) where: Base-Base interactions energy: -315.433 where: short stacking energy: -148.591 Base-Backbone interact. energy: 0.189 local terms energy: -171.098356 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -498.691139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.691139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.691139 (E_RNA) where: Base-Base interactions energy: -331.650 where: short stacking energy: -147.125 Base-Backbone interact. energy: 0.612 local terms energy: -167.652279 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -492.007740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.007740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.007740 (E_RNA) where: Base-Base interactions energy: -323.902 where: short stacking energy: -154.873 Base-Backbone interact. energy: 7.153 local terms energy: -175.258673 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -414.050500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.050500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.050500 (E_RNA) where: Base-Base interactions energy: -258.436 where: short stacking energy: -136.043 Base-Backbone interact. energy: -1.100 local terms energy: -154.514896 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -31.784 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -467.160965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.160965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.160965 (E_RNA) where: Base-Base interactions energy: -316.191 where: short stacking energy: -143.197 Base-Backbone interact. energy: -1.276 local terms energy: -149.693506 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -336.896373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.896373 (E_RNA) where: Base-Base interactions energy: -195.431 where: short stacking energy: -112.138 Base-Backbone interact. energy: -0.844 local terms energy: -140.620895 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -188.463930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.463930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.463930 (E_RNA) where: Base-Base interactions energy: -84.118 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.268 local terms energy: -104.078174 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -678.185656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.185656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.185656 (E_RNA) where: Base-Base interactions energy: -468.958 where: short stacking energy: -210.535 Base-Backbone interact. energy: 0.108 local terms energy: -209.335566 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -54.740 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -665.125754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.125754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.125754 (E_RNA) where: Base-Base interactions energy: -457.768 where: short stacking energy: -202.372 Base-Backbone interact. energy: -2.303 local terms energy: -205.054467 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -609.994748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.994748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994748 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -199.078 Base-Backbone interact. energy: -0.708 local terms energy: -203.531113 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -485.169937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.169937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.169937 (E_RNA) where: Base-Base interactions energy: -316.694 where: short stacking energy: -157.016 Base-Backbone interact. energy: -3.046 local terms energy: -165.430639 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -32.151 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: 24 Temperature: 1.100000 Total energy: -500.987387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.987387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.987387 (E_RNA) where: Base-Base interactions energy: -331.779 where: short stacking energy: -152.668 Base-Backbone interact. energy: -1.821 local terms energy: -167.386881 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -462.632261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.632261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.632261 (E_RNA) where: Base-Base interactions energy: -293.803 where: short stacking energy: -120.059 Base-Backbone interact. energy: 1.283 local terms energy: -170.112529 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -490.206839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.206839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.206839 (E_RNA) where: Base-Base interactions energy: -317.887 where: short stacking energy: -143.852 Base-Backbone interact. energy: -0.547 local terms energy: -171.772781 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -342.333640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.333640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.333640 (E_RNA) where: Base-Base interactions energy: -213.217 where: short stacking energy: -97.502 Base-Backbone interact. energy: 0.400 local terms energy: -129.516571 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -318.460618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.460618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.460618 (E_RNA) where: Base-Base interactions energy: -177.606 where: short stacking energy: -88.855 Base-Backbone interact. energy: 2.725 local terms energy: -143.579870 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -15.909 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -192.913552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.913552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.913552 (E_RNA) where: Base-Base interactions energy: -63.786 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.861 local terms energy: -128.266057 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -2.538 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: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -684.524976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.524976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.524976 (E_RNA) where: Base-Base interactions energy: -475.218 where: short stacking energy: -212.499 Base-Backbone interact. energy: -0.812 local terms energy: -208.494487 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -648.823203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.823203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.823203 (E_RNA) where: Base-Base interactions energy: -444.264 where: short stacking energy: -197.360 Base-Backbone interact. energy: -1.410 local terms energy: -203.148667 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -51.531 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -605.635095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635095 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -181.268 Base-Backbone interact. energy: -0.350 local terms energy: -197.192058 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -498.730840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.730840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.730840 (E_RNA) where: Base-Base interactions energy: -332.814 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.467 local terms energy: -165.450214 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -490.408144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.408144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.408144 (E_RNA) where: Base-Base interactions energy: -312.202 where: short stacking energy: -139.463 Base-Backbone interact. energy: -2.405 local terms energy: -175.801692 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -481.226236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.226236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.226236 (E_RNA) where: Base-Base interactions energy: -326.317 where: short stacking energy: -147.707 Base-Backbone interact. energy: 0.897 local terms energy: -155.805938 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -35.061 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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -424.858939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.858939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.858939 (E_RNA) where: Base-Base interactions energy: -262.365 where: short stacking energy: -126.283 Base-Backbone interact. energy: -1.391 local terms energy: -161.102517 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -26.051 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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -327.191891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.191891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.191891 (E_RNA) where: Base-Base interactions energy: -184.152 where: short stacking energy: -104.820 Base-Backbone interact. energy: -1.575 local terms energy: -141.464723 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -327.319263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.319263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.319263 (E_RNA) where: Base-Base interactions energy: -194.134 where: short stacking energy: -95.800 Base-Backbone interact. energy: -0.457 local terms energy: -132.728780 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -176.586859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.586859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.586859 (E_RNA) where: Base-Base interactions energy: -68.524 where: short stacking energy: -51.542 Base-Backbone interact. energy: -1.066 local terms energy: -106.996775 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: 10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -670.381024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.381024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.381024 (E_RNA) where: Base-Base interactions energy: -462.069 where: short stacking energy: -204.328 Base-Backbone interact. energy: -2.825 local terms energy: -205.486220 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -656.116301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.116301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.116301 (E_RNA) where: Base-Base interactions energy: -447.318 where: short stacking energy: -206.012 Base-Backbone interact. energy: -1.943 local terms energy: -206.855098 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -640.365176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.365176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.365176 (E_RNA) where: Base-Base interactions energy: -444.097 where: short stacking energy: -198.699 Base-Backbone interact. energy: -0.601 local terms energy: -195.667202 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -517.713904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.713904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.713904 (E_RNA) where: Base-Base interactions energy: -354.596 where: short stacking energy: -166.913 Base-Backbone interact. energy: 1.192 local terms energy: -164.309831 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -549.320541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320541 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.368 local terms energy: -170.232794 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -35.052 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -472.860227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.860227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.860227 (E_RNA) where: Base-Base interactions energy: -300.488 where: short stacking energy: -141.299 Base-Backbone interact. energy: 1.211 local terms energy: -173.582870 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -440.707929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.707929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.707929 (E_RNA) where: Base-Base interactions energy: -295.615 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.539 local terms energy: -144.554441 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -322.107036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.107036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.107036 (E_RNA) where: Base-Base interactions energy: -196.567 where: short stacking energy: -112.991 Base-Backbone interact. energy: 0.015 local terms energy: -125.554971 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -296.212865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.212865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.212865 (E_RNA) where: Base-Base interactions energy: -173.284 where: short stacking energy: -77.072 Base-Backbone interact. energy: -1.076 local terms energy: -121.853092 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -182.460122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.460122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.460122 (E_RNA) where: Base-Base interactions energy: -67.969 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.250 local terms energy: -114.241158 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -661.373158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.373158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.373158 (E_RNA) where: Base-Base interactions energy: -455.699 where: short stacking energy: -195.117 Base-Backbone interact. energy: -1.316 local terms energy: -204.358374 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -665.010530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.010530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.010530 (E_RNA) where: Base-Base interactions energy: -451.287 where: short stacking energy: -194.102 Base-Backbone interact. energy: -1.755 local terms energy: -211.969193 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -53.441 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: 27 Temperature: 1.000000 Total energy: -662.392421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.392421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.392421 (E_RNA) where: Base-Base interactions energy: -458.431 where: short stacking energy: -205.088 Base-Backbone interact. energy: 0.876 local terms energy: -204.837536 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -608.867530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867530 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -173.267 Base-Backbone interact. energy: -1.141 local terms energy: -181.183695 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -46.238 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: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -473.424627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.424627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.424627 (E_RNA) where: Base-Base interactions energy: -312.285 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.719 local terms energy: -160.420274 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -452.250218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.250218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.250218 (E_RNA) where: Base-Base interactions energy: -298.558 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.692 local terms energy: -152.999549 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -427.760087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.760087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.760087 (E_RNA) where: Base-Base interactions energy: -278.885 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.936 local terms energy: -147.939207 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -366.934865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.934865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.934865 (E_RNA) where: Base-Base interactions energy: -215.579 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.772 local terms energy: -150.583618 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -330.796097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.796097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.796097 (E_RNA) where: Base-Base interactions energy: -202.802 where: short stacking energy: -106.187 Base-Backbone interact. energy: -1.375 local terms energy: -126.618803 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -177.251189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.251189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.251189 (E_RNA) where: Base-Base interactions energy: -59.392 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.827 local terms energy: -117.031671 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -666.258491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.258491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.258491 (E_RNA) where: Base-Base interactions energy: -453.350 where: short stacking energy: -196.909 Base-Backbone interact. energy: -0.352 local terms energy: -212.557042 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -56.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -655.612892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.612892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.612892 (E_RNA) where: Base-Base interactions energy: -455.780 where: short stacking energy: -186.849 Base-Backbone interact. energy: -0.735 local terms energy: -199.097678 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -664.815728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.815728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.815728 (E_RNA) where: Base-Base interactions energy: -458.842 where: short stacking energy: -203.647 Base-Backbone interact. energy: -0.843 local terms energy: -205.130798 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -30.774 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -630.403308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.403308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.403308 (E_RNA) where: Base-Base interactions energy: -454.921 where: short stacking energy: -174.662 Base-Backbone interact. energy: 2.754 local terms energy: -178.236834 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -497.463453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463453 (E_RNA) where: Base-Base interactions energy: -323.780 where: short stacking energy: -150.120 Base-Backbone interact. energy: -1.949 local terms energy: -171.734628 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -38.335 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -424.805417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.805417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.805417 (E_RNA) where: Base-Base interactions energy: -272.014 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.368 local terms energy: -152.423680 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -364.661299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.661299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661299 (E_RNA) where: Base-Base interactions energy: -210.805 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.409 local terms energy: -153.447464 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -16.009 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -422.597390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.597390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.597390 (E_RNA) where: Base-Base interactions energy: -253.771 where: short stacking energy: -123.470 Base-Backbone interact. energy: -1.523 local terms energy: -167.303514 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -26.618 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -339.752898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.752898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.752898 (E_RNA) where: Base-Base interactions energy: -212.293 where: short stacking energy: -100.245 Base-Backbone interact. energy: 0.101 local terms energy: -127.560516 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -212.943970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.943970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.943970 (E_RNA) where: Base-Base interactions energy: -92.597 where: short stacking energy: -59.685 Base-Backbone interact. energy: -0.947 local terms energy: -119.399423 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: 1.005 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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -682.862819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.862819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.862819 (E_RNA) where: Base-Base interactions energy: -471.406 where: short stacking energy: -205.624 Base-Backbone interact. energy: -0.720 local terms energy: -210.736362 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -54.171 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: 29 Temperature: 0.950000 Total energy: -655.225994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.225994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.225994 (E_RNA) where: Base-Base interactions energy: -465.244 where: short stacking energy: -196.626 Base-Backbone interact. energy: -0.631 local terms energy: -189.350516 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -668.671140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.671140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.671140 (E_RNA) where: Base-Base interactions energy: -465.721 where: short stacking energy: -208.341 Base-Backbone interact. energy: -2.374 local terms energy: -200.576028 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -624.707789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.707789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.707789 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -179.143 Base-Backbone interact. energy: -1.000 local terms energy: -185.533308 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -26.465 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -493.225110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.225110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.225110 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.242 local terms energy: -169.806652 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -38.150 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -445.638797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.638797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.638797 (E_RNA) where: Base-Base interactions energy: -282.345 where: short stacking energy: -134.976 Base-Backbone interact. energy: 0.597 local terms energy: -163.889983 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -362.549414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.549414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.549414 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -133.458 Base-Backbone interact. energy: -2.014 local terms energy: -138.375253 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -23.163 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: 29 Temperature: 1.250000 Total energy: -398.619476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.619476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.619476 (E_RNA) where: Base-Base interactions energy: -237.513 where: short stacking energy: -115.327 Base-Backbone interact. energy: 2.323 local terms energy: -163.428981 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -371.513296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.513296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.513296 (E_RNA) where: Base-Base interactions energy: -238.117 where: short stacking energy: -106.882 Base-Backbone interact. energy: 2.076 local terms energy: -135.472269 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -199.694365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.694365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.694365 (E_RNA) where: Base-Base interactions energy: -65.310 where: short stacking energy: -49.070 Base-Backbone interact. energy: 0.478 local terms energy: -134.861440 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -3.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -675.299037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.299037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.299037 (E_RNA) where: Base-Base interactions energy: -460.986 where: short stacking energy: -207.021 Base-Backbone interact. energy: -1.740 local terms energy: -212.573153 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -61.608 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -672.412167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.412167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.412167 (E_RNA) where: Base-Base interactions energy: -467.232 where: short stacking energy: -197.285 Base-Backbone interact. energy: -0.708 local terms energy: -204.472168 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -659.963249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.963249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.963249 (E_RNA) where: Base-Base interactions energy: -467.742 where: short stacking energy: -210.725 Base-Backbone interact. energy: -0.132 local terms energy: -192.089322 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -646.298651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.298651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.298651 (E_RNA) where: Base-Base interactions energy: -448.768 where: short stacking energy: -185.211 Base-Backbone interact. energy: -0.975 local terms energy: -196.555467 where: bonds (distance) C4'-P energy: -36.723 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -50.646 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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -471.232271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.232271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.232271 (E_RNA) where: Base-Base interactions energy: -299.906 where: short stacking energy: -144.713 Base-Backbone interact. energy: -1.102 local terms energy: -170.224170 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -471.135212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.135212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135212 (E_RNA) where: Base-Base interactions energy: -319.328 where: short stacking energy: -149.604 Base-Backbone interact. energy: 0.836 local terms energy: -152.643278 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -407.901001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.901001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.901001 (E_RNA) where: Base-Base interactions energy: -261.300 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.020 local terms energy: -146.580321 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -326.413965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.413965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.413965 (E_RNA) where: Base-Base interactions energy: -179.728 where: short stacking energy: -85.678 Base-Backbone interact. energy: -1.541 local terms energy: -145.144658 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -372.065915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.065915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.065915 (E_RNA) where: Base-Base interactions energy: -206.523 where: short stacking energy: -106.597 Base-Backbone interact. energy: 0.366 local terms energy: -165.908508 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -186.403139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.403139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.403139 (E_RNA) where: Base-Base interactions energy: -82.357 where: short stacking energy: -62.853 Base-Backbone interact. energy: -0.706 local terms energy: -103.340699 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: 1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -671.176108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.176108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.176108 (E_RNA) where: Base-Base interactions energy: -453.546 where: short stacking energy: -202.598 Base-Backbone interact. energy: -1.402 local terms energy: -216.228091 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -59.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -678.138394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.138394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.138394 (E_RNA) where: Base-Base interactions energy: -468.689 where: short stacking energy: -207.913 Base-Backbone interact. energy: -0.958 local terms energy: -208.492079 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -57.721 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -679.169188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.169188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.169188 (E_RNA) where: Base-Base interactions energy: -466.884 where: short stacking energy: -214.598 Base-Backbone interact. energy: 0.203 local terms energy: -212.488408 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -643.088195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.088195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.088195 (E_RNA) where: Base-Base interactions energy: -451.641 where: short stacking energy: -184.949 Base-Backbone interact. energy: -0.455 local terms energy: -190.991693 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -489.063662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.063662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.063662 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.411 local terms energy: -166.255264 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -31.711 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -483.958896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.958896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958896 (E_RNA) where: Base-Base interactions energy: -312.166 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.073 local terms energy: -171.720097 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -434.985987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.985987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.985987 (E_RNA) where: Base-Base interactions energy: -270.080 where: short stacking energy: -126.146 Base-Backbone interact. energy: -1.124 local terms energy: -163.782487 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -26.500 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: 31 Temperature: 1.250000 Total energy: -372.712521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.712521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.712521 (E_RNA) where: Base-Base interactions energy: -234.517 where: short stacking energy: -110.259 Base-Backbone interact. energy: 1.000 local terms energy: -139.195873 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -323.650073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.650073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.650073 (E_RNA) where: Base-Base interactions energy: -174.510 where: short stacking energy: -95.486 Base-Backbone interact. energy: -1.347 local terms energy: -147.792323 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -17.985 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -182.533066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.533066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.533066 (E_RNA) where: Base-Base interactions energy: -70.392 where: short stacking energy: -45.019 Base-Backbone interact. energy: 2.258 local terms energy: -114.399127 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -2.167 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -697.632741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.632741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.632741 (E_RNA) where: Base-Base interactions energy: -492.056 where: short stacking energy: -203.242 Base-Backbone interact. energy: -0.311 local terms energy: -205.265914 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -45.044 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: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -665.930031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.930031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.930031 (E_RNA) where: Base-Base interactions energy: -452.126 where: short stacking energy: -195.605 Base-Backbone interact. energy: -1.114 local terms energy: -212.689883 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -667.999540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.999540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.999540 (E_RNA) where: Base-Base interactions energy: -456.911 where: short stacking energy: -191.883 Base-Backbone interact. energy: -1.149 local terms energy: -209.939243 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -54.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -621.441698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.441698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.441698 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -178.549 Base-Backbone interact. energy: -2.266 local terms energy: -180.263649 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -35.875 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.611 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -478.433166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.433166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.433166 (E_RNA) where: Base-Base interactions energy: -315.490 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.369 local terms energy: -162.574362 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -461.360211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.360211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.360211 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.425 local terms energy: -159.450703 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -442.168501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.168501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.168501 (E_RNA) where: Base-Base interactions energy: -276.298 where: short stacking energy: -131.938 Base-Backbone interact. energy: -1.417 local terms energy: -164.453784 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -378.252622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.252622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.252622 (E_RNA) where: Base-Base interactions energy: -233.706 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.288 local terms energy: -144.258412 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -292.026042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.026042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.026042 (E_RNA) where: Base-Base interactions energy: -165.299 where: short stacking energy: -82.109 Base-Backbone interact. energy: -0.136 local terms energy: -126.590990 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -189.117188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.117188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.117188 (E_RNA) where: Base-Base interactions energy: -71.131 where: short stacking energy: -59.727 Base-Backbone interact. energy: -1.560 local terms energy: -116.426489 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: 9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -699.689319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.689319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.689319 (E_RNA) where: Base-Base interactions energy: -480.032 where: short stacking energy: -208.114 Base-Backbone interact. energy: -0.833 local terms energy: -218.824290 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -652.417038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.417038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.417038 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -184.351 Base-Backbone interact. energy: -1.958 local terms energy: -206.001605 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -53.887 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -651.499045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.499045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.499045 (E_RNA) where: Base-Base interactions energy: -446.165 where: short stacking energy: -199.973 Base-Backbone interact. energy: -0.467 local terms energy: -204.867476 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -55.836 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -620.030395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.030395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.030395 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -182.958 Base-Backbone interact. energy: -0.629 local terms energy: -195.368703 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -54.480 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: 33 Temperature: 1.100000 Total energy: -451.752806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.752806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.752806 (E_RNA) where: Base-Base interactions energy: -298.494 where: short stacking energy: -121.657 Base-Backbone interact. energy: -1.173 local terms energy: -152.085140 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -445.046076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.046076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.046076 (E_RNA) where: Base-Base interactions energy: -271.636 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.312 local terms energy: -173.097882 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -432.467754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.467754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.467754 (E_RNA) where: Base-Base interactions energy: -281.114 where: short stacking energy: -138.282 Base-Backbone interact. energy: 0.096 local terms energy: -151.449339 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -383.404986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.404986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.404986 (E_RNA) where: Base-Base interactions energy: -224.661 where: short stacking energy: -125.691 Base-Backbone interact. energy: -3.612 local terms energy: -155.132408 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -303.585530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.585530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.585530 (E_RNA) where: Base-Base interactions energy: -159.877 where: short stacking energy: -85.220 Base-Backbone interact. energy: -1.926 local terms energy: -141.782521 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -186.773686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.773686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.773686 (E_RNA) where: Base-Base interactions energy: -45.755 where: short stacking energy: -42.896 Base-Backbone interact. energy: -1.522 local terms energy: -139.496877 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -699.149904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.149904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.149904 (E_RNA) where: Base-Base interactions energy: -494.837 where: short stacking energy: -210.640 Base-Backbone interact. energy: -0.193 local terms energy: -204.119718 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -655.046863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.046863 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -190.779 Base-Backbone interact. energy: -0.385 local terms energy: -208.773435 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -52.501 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -637.788739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.788739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.788739 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -208.496 Base-Backbone interact. energy: -0.985 local terms energy: -193.109656 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -633.778994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.778994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.778994 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -177.138 Base-Backbone interact. energy: -0.462 local terms energy: -191.198274 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -52.490 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -503.560385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.560385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560385 (E_RNA) where: Base-Base interactions energy: -331.320 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.338 local terms energy: -171.901893 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -35.344 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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -486.056505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.056505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.056505 (E_RNA) where: Base-Base interactions energy: -306.152 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.585 local terms energy: -179.319184 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -414.089888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.089888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.089888 (E_RNA) where: Base-Base interactions energy: -261.164 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.217 local terms energy: -152.708653 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -336.237295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237295 (E_RNA) where: Base-Base interactions energy: -184.848 where: short stacking energy: -102.801 Base-Backbone interact. energy: 0.601 local terms energy: -151.990105 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -25.589 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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -269.739934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.739934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.739934 (E_RNA) where: Base-Base interactions energy: -144.248 where: short stacking energy: -79.693 Base-Backbone interact. energy: -1.002 local terms energy: -124.489730 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -177.955391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.955391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.955391 (E_RNA) where: Base-Base interactions energy: -63.214 where: short stacking energy: -50.077 Base-Backbone interact. energy: -1.683 local terms energy: -113.058455 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -701.067959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.067959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.067959 (E_RNA) where: Base-Base interactions energy: -485.080 where: short stacking energy: -217.852 Base-Backbone interact. energy: -1.332 local terms energy: -214.656082 where: bonds (distance) C4'-P energy: -35.685 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -647.841083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.841083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.841083 (E_RNA) where: Base-Base interactions energy: -449.726 where: short stacking energy: -193.772 Base-Backbone interact. energy: -1.432 local terms energy: -196.683291 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.352 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -659.136211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.136211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.136211 (E_RNA) where: Base-Base interactions energy: -468.061 where: short stacking energy: -202.628 Base-Backbone interact. energy: -0.955 local terms energy: -190.120286 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -53.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -633.482276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.482276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.482276 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -183.172 Base-Backbone interact. energy: 0.485 local terms energy: -187.904262 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -51.875 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -527.020111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.020111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.020111 (E_RNA) where: Base-Base interactions energy: -350.152 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.388 local terms energy: -176.479917 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -38.244 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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -442.570831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.570831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.570831 (E_RNA) where: Base-Base interactions energy: -280.261 where: short stacking energy: -142.171 Base-Backbone interact. energy: -1.161 local terms energy: -161.148365 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -28.027 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -379.545506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.545506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.545506 (E_RNA) where: Base-Base interactions energy: -229.390 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.324 local terms energy: -149.830940 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -364.821493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.821493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.821493 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -107.118 Base-Backbone interact. energy: -0.520 local terms energy: -145.104916 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -290.439051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.439051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.439051 (E_RNA) where: Base-Base interactions energy: -173.156 where: short stacking energy: -86.488 Base-Backbone interact. energy: -0.576 local terms energy: -116.706688 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -12.834 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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -251.007984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.007984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.007984 (E_RNA) where: Base-Base interactions energy: -129.834 where: short stacking energy: -68.277 Base-Backbone interact. energy: -2.439 local terms energy: -118.734786 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -712.268548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.268548 (E_RNA) where: Base-Base interactions energy: -491.707 where: short stacking energy: -209.525 Base-Backbone interact. energy: -0.653 local terms energy: -219.908472 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -56.208 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -651.456662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.456662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.456662 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -203.362 Base-Backbone interact. energy: -1.213 local terms energy: -202.197924 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -645.922432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.922432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.922432 (E_RNA) where: Base-Base interactions energy: -449.711 where: short stacking energy: -179.086 Base-Backbone interact. energy: -0.612 local terms energy: -195.600146 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -51.712 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: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -658.148132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.148132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.148132 (E_RNA) where: Base-Base interactions energy: -457.337 where: short stacking energy: -189.768 Base-Backbone interact. energy: -2.654 local terms energy: -198.157368 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -54.032 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -495.532086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.532086 (E_RNA) where: Base-Base interactions energy: -326.131 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.028 local terms energy: -169.372695 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -30.530 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: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -429.512244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.512244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.512244 (E_RNA) where: Base-Base interactions energy: -273.035 where: short stacking energy: -143.966 Base-Backbone interact. energy: -1.668 local terms energy: -154.810004 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -33.676 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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -401.678167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.678167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.678167 (E_RNA) where: Base-Base interactions energy: -251.659 where: short stacking energy: -124.487 Base-Backbone interact. energy: -1.262 local terms energy: -148.757449 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -390.894535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.894535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.894535 (E_RNA) where: Base-Base interactions energy: -237.986 where: short stacking energy: -107.939 Base-Backbone interact. energy: 0.991 local terms energy: -153.899458 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -236.902706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.902706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.902706 (E_RNA) where: Base-Base interactions energy: -123.375 where: short stacking energy: -59.300 Base-Backbone interact. energy: 0.068 local terms energy: -113.595963 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -288.670950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.670950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.670950 (E_RNA) where: Base-Base interactions energy: -149.944 where: short stacking energy: -79.874 Base-Backbone interact. energy: 0.397 local terms energy: -139.124201 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -699.419555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.419555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.419555 (E_RNA) where: Base-Base interactions energy: -476.884 where: short stacking energy: -212.556 Base-Backbone interact. energy: 0.823 local terms energy: -223.358961 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -657.294976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.294976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.294976 (E_RNA) where: Base-Base interactions energy: -461.561 where: short stacking energy: -184.993 Base-Backbone interact. energy: -2.036 local terms energy: -193.697894 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -644.715043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.715043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.715043 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -181.378 Base-Backbone interact. energy: 0.908 local terms energy: -209.800777 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -656.621790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.621790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.621790 (E_RNA) where: Base-Base interactions energy: -459.731 where: short stacking energy: -198.146 Base-Backbone interact. energy: -1.052 local terms energy: -195.839178 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -55.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -498.094935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.094935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.094935 (E_RNA) where: Base-Base interactions energy: -326.947 where: short stacking energy: -158.087 Base-Backbone interact. energy: 1.808 local terms energy: -172.956785 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -26.544 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -462.649966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.649966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.649966 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -140.071 Base-Backbone interact. energy: 0.382 local terms energy: -180.128315 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -395.622307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.622307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.622307 (E_RNA) where: Base-Base interactions energy: -242.077 where: short stacking energy: -116.026 Base-Backbone interact. energy: 4.383 local terms energy: -157.928263 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -368.650664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.650664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.650664 (E_RNA) where: Base-Base interactions energy: -214.201 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.738 local terms energy: -153.712199 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -25.160 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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -286.958727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.958727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.958727 (E_RNA) where: Base-Base interactions energy: -173.617 where: short stacking energy: -93.887 Base-Backbone interact. energy: -0.285 local terms energy: -113.056849 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -286.636863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.636863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.636863 (E_RNA) where: Base-Base interactions energy: -154.437 where: short stacking energy: -83.900 Base-Backbone interact. energy: -0.309 local terms energy: -131.890575 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -676.160491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.160491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.160491 (E_RNA) where: Base-Base interactions energy: -470.255 where: short stacking energy: -196.142 Base-Backbone interact. energy: -0.914 local terms energy: -204.991231 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -689.496666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.496666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.496666 (E_RNA) where: Base-Base interactions energy: -484.177 where: short stacking energy: -207.472 Base-Backbone interact. energy: -0.360 local terms energy: -204.959839 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -662.519496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.519496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.519496 (E_RNA) where: Base-Base interactions energy: -457.871 where: short stacking energy: -187.616 Base-Backbone interact. energy: -0.226 local terms energy: -204.421995 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -615.764600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.764600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.764600 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -193.284 Base-Backbone interact. energy: -0.555 local terms energy: -184.397711 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -46.772 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: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -510.854876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854876 (E_RNA) where: Base-Base interactions energy: -329.707 where: short stacking energy: -162.425 Base-Backbone interact. energy: 2.320 local terms energy: -183.467562 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -467.443152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.443152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.443152 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -147.385 Base-Backbone interact. energy: 0.354 local terms energy: -151.196786 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -390.214623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.214623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.214623 (E_RNA) where: Base-Base interactions energy: -233.652 where: short stacking energy: -112.140 Base-Backbone interact. energy: -1.584 local terms energy: -154.978965 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -24.400 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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -348.388732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.388732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.388732 (E_RNA) where: Base-Base interactions energy: -216.078 where: short stacking energy: -104.063 Base-Backbone interact. energy: -1.112 local terms energy: -131.198388 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -306.103553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.103553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.103553 (E_RNA) where: Base-Base interactions energy: -186.407 where: short stacking energy: -95.408 Base-Backbone interact. energy: 4.261 local terms energy: -123.956868 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -289.133833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.133833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.133833 (E_RNA) where: Base-Base interactions energy: -175.077 where: short stacking energy: -95.413 Base-Backbone interact. energy: -1.885 local terms energy: -112.171696 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -1.746 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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -681.158145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.158145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.158145 (E_RNA) where: Base-Base interactions energy: -478.626 where: short stacking energy: -208.477 Base-Backbone interact. energy: -0.827 local terms energy: -201.705257 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -57.563 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: 39 Temperature: 0.950000 Total energy: -698.364410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.364410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.364410 (E_RNA) where: Base-Base interactions energy: -490.641 where: short stacking energy: -214.710 Base-Backbone interact. energy: -0.012 local terms energy: -207.711265 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -55.670 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -659.515661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.515661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.515661 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -193.368 Base-Backbone interact. energy: -0.865 local terms energy: -208.926295 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -32.958 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -610.936422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.936422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936422 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -185.448 Base-Backbone interact. energy: -0.280 local terms energy: -183.095430 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -44.757 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -531.183360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.183360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.183360 (E_RNA) where: Base-Base interactions energy: -358.119 where: short stacking energy: -161.857 Base-Backbone interact. energy: 3.543 local terms energy: -176.606895 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -42.282 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -520.747968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.747968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.747968 (E_RNA) where: Base-Base interactions energy: -370.216 where: short stacking energy: -162.777 Base-Backbone interact. energy: 0.321 local terms energy: -150.853352 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -35.733 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -398.477516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.477516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.477516 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -124.631 Base-Backbone interact. energy: -0.956 local terms energy: -149.070547 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -25.032 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: 39 Temperature: 1.250000 Total energy: -364.670070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.670070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.670070 (E_RNA) where: Base-Base interactions energy: -237.200 where: short stacking energy: -119.526 Base-Backbone interact. energy: -1.575 local terms energy: -125.895172 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -316.143208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.143208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.143208 (E_RNA) where: Base-Base interactions energy: -182.676 where: short stacking energy: -93.147 Base-Backbone interact. energy: 0.325 local terms energy: -133.792572 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -6.458 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -328.108624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.108624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.108624 (E_RNA) where: Base-Base interactions energy: -208.469 where: short stacking energy: -101.176 Base-Backbone interact. energy: -0.721 local terms energy: -118.918149 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -703.681900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.681900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.681900 (E_RNA) where: Base-Base interactions energy: -491.302 where: short stacking energy: -210.146 Base-Backbone interact. energy: 0.605 local terms energy: -212.984658 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -27.983 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -677.526342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.526342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.526342 (E_RNA) where: Base-Base interactions energy: -474.949 where: short stacking energy: -195.969 Base-Backbone interact. energy: -0.472 local terms energy: -202.104872 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -56.697 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -656.054206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.054206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.054206 (E_RNA) where: Base-Base interactions energy: -459.841 where: short stacking energy: -182.356 Base-Backbone interact. energy: -1.503 local terms energy: -194.710338 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -618.914584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.914584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.914584 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -178.117 Base-Backbone interact. energy: -1.898 local terms energy: -200.557847 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -547.108121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.108121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.108121 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.822 local terms energy: -168.885336 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -482.023413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.023413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.023413 (E_RNA) where: Base-Base interactions energy: -307.382 where: short stacking energy: -135.635 Base-Backbone interact. energy: -2.826 local terms energy: -171.815872 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -34.379 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -411.009867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.009867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.009867 (E_RNA) where: Base-Base interactions energy: -257.747 where: short stacking energy: -133.200 Base-Backbone interact. energy: 1.246 local terms energy: -154.508445 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -343.584516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.584516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.584516 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -97.860 Base-Backbone interact. energy: 3.863 local terms energy: -134.264611 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -359.844916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.844916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.844916 (E_RNA) where: Base-Base interactions energy: -208.592 where: short stacking energy: -91.951 Base-Backbone interact. energy: -1.828 local terms energy: -149.424847 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -14.542 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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -317.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.514494 (E_RNA) where: Base-Base interactions energy: -177.108 where: short stacking energy: -88.109 Base-Backbone interact. energy: -1.333 local terms energy: -139.073741 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -684.415188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.415188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.415188 (E_RNA) where: Base-Base interactions energy: -474.927 where: short stacking energy: -200.211 Base-Backbone interact. energy: -0.253 local terms energy: -209.235187 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -678.289088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.289088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.289088 (E_RNA) where: Base-Base interactions energy: -481.634 where: short stacking energy: -185.665 Base-Backbone interact. energy: 0.115 local terms energy: -196.770317 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -673.641377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.641377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.641377 (E_RNA) where: Base-Base interactions energy: -462.312 where: short stacking energy: -195.367 Base-Backbone interact. energy: -0.157 local terms energy: -211.172830 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -589.495198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495198 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -191.082 Base-Backbone interact. energy: 1.111 local terms energy: -196.985565 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -555.895446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.895446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895446 (E_RNA) where: Base-Base interactions energy: -374.844 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.557 local terms energy: -180.494515 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -498.878320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.878320 (E_RNA) where: Base-Base interactions energy: -337.969 where: short stacking energy: -147.516 Base-Backbone interact. energy: 1.345 local terms energy: -162.253895 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -427.832119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.832119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.832119 (E_RNA) where: Base-Base interactions energy: -281.512 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.915 local terms energy: -145.404812 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -26.409 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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -374.850199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.850199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.850199 (E_RNA) where: Base-Base interactions energy: -225.375 where: short stacking energy: -112.333 Base-Backbone interact. energy: 0.602 local terms energy: -150.076907 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -23.030 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -321.212213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.212213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.212213 (E_RNA) where: Base-Base interactions energy: -197.058 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.331 local terms energy: -123.823404 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -337.305624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.305624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.305624 (E_RNA) where: Base-Base interactions energy: -198.594 where: short stacking energy: -104.629 Base-Backbone interact. energy: -0.221 local terms energy: -138.491488 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -684.046775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.046775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.046775 (E_RNA) where: Base-Base interactions energy: -477.224 where: short stacking energy: -202.825 Base-Backbone interact. energy: -1.325 local terms energy: -205.497665 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -57.672 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: 42 Temperature: 0.950000 Total energy: -667.963783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.963783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.963783 (E_RNA) where: Base-Base interactions energy: -460.304 where: short stacking energy: -185.617 Base-Backbone interact. energy: -0.991 local terms energy: -206.668527 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -662.572490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.572490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.572490 (E_RNA) where: Base-Base interactions energy: -463.973 where: short stacking energy: -202.653 Base-Backbone interact. energy: 1.269 local terms energy: -199.868038 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -55.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -595.253566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.253566 (E_RNA) where: Base-Base interactions energy: -409.545 where: short stacking energy: -170.103 Base-Backbone interact. energy: -1.920 local terms energy: -183.788818 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -517.032480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.032480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.032480 (E_RNA) where: Base-Base interactions energy: -347.744 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.876 local terms energy: -168.411787 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -535.319446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.319446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319446 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -158.044 Base-Backbone interact. energy: 0.009 local terms energy: -164.375511 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -411.727159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.727159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.727159 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.342 local terms energy: -145.875783 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -345.862451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.862451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862451 (E_RNA) where: Base-Base interactions energy: -196.448 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.285 local terms energy: -149.129317 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -24.375 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -319.812094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.812094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.812094 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.481 local terms energy: -134.480678 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -329.531827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.531827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.531827 (E_RNA) where: Base-Base interactions energy: -207.051 where: short stacking energy: -90.960 Base-Backbone interact. energy: -0.875 local terms energy: -121.605467 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -681.538593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.538593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.538593 (E_RNA) where: Base-Base interactions energy: -475.436 where: short stacking energy: -182.305 Base-Backbone interact. energy: -1.010 local terms energy: -205.092514 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -51.996 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: 43 Temperature: 0.950000 Total energy: -673.170381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.170381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.170381 (E_RNA) where: Base-Base interactions energy: -465.233 where: short stacking energy: -216.410 Base-Backbone interact. energy: -1.877 local terms energy: -206.060630 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -27.625 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -669.072869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.072869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.072869 (E_RNA) where: Base-Base interactions energy: -467.520 where: short stacking energy: -210.065 Base-Backbone interact. energy: -0.768 local terms energy: -200.784287 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -55.346 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -595.157824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157824 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -177.975 Base-Backbone interact. energy: -1.508 local terms energy: -193.210661 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -539.732579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.732579 (E_RNA) where: Base-Base interactions energy: -360.557 where: short stacking energy: -164.662 Base-Backbone interact. energy: -2.513 local terms energy: -176.662767 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -544.905226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.905226 (E_RNA) where: Base-Base interactions energy: -369.071 where: short stacking energy: -153.339 Base-Backbone interact. energy: -1.622 local terms energy: -174.212431 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -38.449 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -408.390046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.390046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.390046 (E_RNA) where: Base-Base interactions energy: -241.625 where: short stacking energy: -128.715 Base-Backbone interact. energy: -1.655 local terms energy: -165.109719 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -346.722722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.722722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.722722 (E_RNA) where: Base-Base interactions energy: -208.670 where: short stacking energy: -102.327 Base-Backbone interact. energy: 2.208 local terms energy: -140.260928 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -317.907809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.907809 (E_RNA) where: Base-Base interactions energy: -170.787 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.469 local terms energy: -146.651012 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -27.742 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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -308.194505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.194505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.194505 (E_RNA) where: Base-Base interactions energy: -175.422 where: short stacking energy: -84.867 Base-Backbone interact. energy: 1.733 local terms energy: -134.504944 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -10.659 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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -691.479049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.479049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.479049 (E_RNA) where: Base-Base interactions energy: -499.830 where: short stacking energy: -207.992 Base-Backbone interact. energy: -0.974 local terms energy: -190.675127 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -680.597570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.597570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.597570 (E_RNA) where: Base-Base interactions energy: -466.950 where: short stacking energy: -209.097 Base-Backbone interact. energy: 0.508 local terms energy: -214.155260 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -32.941 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: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -664.448736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.448736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.448736 (E_RNA) where: Base-Base interactions energy: -465.906 where: short stacking energy: -198.115 Base-Backbone interact. energy: -1.617 local terms energy: -196.925894 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -614.739967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.739967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.739967 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -179.406 Base-Backbone interact. energy: -1.650 local terms energy: -197.949886 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.789 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: 44 Temperature: 1.100000 Total energy: -548.866729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.866729 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.165 local terms energy: -174.293471 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -40.673 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -491.691031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.691031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.691031 (E_RNA) where: Base-Base interactions energy: -319.988 where: short stacking energy: -151.987 Base-Backbone interact. energy: 0.225 local terms energy: -171.928096 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -38.262 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -402.310825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.310825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.310825 (E_RNA) where: Base-Base interactions energy: -250.259 where: short stacking energy: -133.394 Base-Backbone interact. energy: -1.516 local terms energy: -150.534937 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -353.664361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.664361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.664361 (E_RNA) where: Base-Base interactions energy: -217.535 where: short stacking energy: -114.267 Base-Backbone interact. energy: 0.491 local terms energy: -136.620011 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -18.547 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: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -265.494318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.494318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.494318 (E_RNA) where: Base-Base interactions energy: -150.174 where: short stacking energy: -88.212 Base-Backbone interact. energy: 0.742 local terms energy: -116.061926 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -8.658 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: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -291.826796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.826796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.826796 (E_RNA) where: Base-Base interactions energy: -177.243 where: short stacking energy: -100.308 Base-Backbone interact. energy: 1.556 local terms energy: -116.139736 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -708.868082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.868082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.868082 (E_RNA) where: Base-Base interactions energy: -489.041 where: short stacking energy: -208.945 Base-Backbone interact. energy: -0.435 local terms energy: -219.391539 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -675.838552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.838552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.838552 (E_RNA) where: Base-Base interactions energy: -456.644 where: short stacking energy: -203.019 Base-Backbone interact. energy: -0.610 local terms energy: -218.584265 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -60.905 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -681.492376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.492376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.492376 (E_RNA) where: Base-Base interactions energy: -477.539 where: short stacking energy: -211.242 Base-Backbone interact. energy: -0.685 local terms energy: -203.268246 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -56.059 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: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -631.897151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.897151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.897151 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -201.774 Base-Backbone interact. energy: -1.659 local terms energy: -182.562852 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -521.726905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.726905 (E_RNA) where: Base-Base interactions energy: -343.638 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.147 local terms energy: -177.941688 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -522.734024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.734024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.734024 (E_RNA) where: Base-Base interactions energy: -364.026 where: short stacking energy: -154.990 Base-Backbone interact. energy: -1.704 local terms energy: -157.004105 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -415.758737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.758737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.758737 (E_RNA) where: Base-Base interactions energy: -258.145 where: short stacking energy: -123.295 Base-Backbone interact. energy: -1.558 local terms energy: -156.055774 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -29.326 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: 45 Temperature: 1.250000 Total energy: -286.202658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.202658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.202658 (E_RNA) where: Base-Base interactions energy: -146.781 where: short stacking energy: -93.623 Base-Backbone interact. energy: 0.613 local terms energy: -140.034184 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -317.426315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.426315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.426315 (E_RNA) where: Base-Base interactions energy: -188.944 where: short stacking energy: -99.489 Base-Backbone interact. energy: -0.482 local terms energy: -127.999956 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -286.498596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.498596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.498596 (E_RNA) where: Base-Base interactions energy: -153.537 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.548 local terms energy: -132.413440 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -691.332294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.332294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.332294 (E_RNA) where: Base-Base interactions energy: -480.969 where: short stacking energy: -191.849 Base-Backbone interact. energy: -1.208 local terms energy: -209.155440 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -674.066130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.066130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.066130 (E_RNA) where: Base-Base interactions energy: -471.869 where: short stacking energy: -200.635 Base-Backbone interact. energy: -0.911 local terms energy: -201.286361 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -54.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -642.060121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.060121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.060121 (E_RNA) where: Base-Base interactions energy: -447.577 where: short stacking energy: -196.934 Base-Backbone interact. energy: -0.451 local terms energy: -194.031930 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -608.110073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110073 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -176.495 Base-Backbone interact. energy: 2.850 local terms energy: -181.347471 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -44.445 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -548.185917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.185917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.185917 (E_RNA) where: Base-Base interactions energy: -368.718 where: short stacking energy: -175.568 Base-Backbone interact. energy: 0.085 local terms energy: -179.552290 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -42.976 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -503.937681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.937681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.937681 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -147.820 Base-Backbone interact. energy: 2.200 local terms energy: -170.964153 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -37.948 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -439.409738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.409738 (E_RNA) where: Base-Base interactions energy: -273.674 where: short stacking energy: -131.384 Base-Backbone interact. energy: -2.380 local terms energy: -163.356127 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -26.281 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -281.321448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.321448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.321448 (E_RNA) where: Base-Base interactions energy: -144.963 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.377 local terms energy: -135.981745 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -322.765649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.765649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.765649 (E_RNA) where: Base-Base interactions energy: -195.224 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.616 local terms energy: -126.925633 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -14.510 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -319.411111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.411111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.411111 (E_RNA) where: Base-Base interactions energy: -176.984 where: short stacking energy: -106.898 Base-Backbone interact. energy: 0.001 local terms energy: -142.428163 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -682.096416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.096416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.096416 (E_RNA) where: Base-Base interactions energy: -480.427 where: short stacking energy: -201.184 Base-Backbone interact. energy: -0.242 local terms energy: -201.426863 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -29.960 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -653.640620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.640620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.640620 (E_RNA) where: Base-Base interactions energy: -456.433 where: short stacking energy: -201.882 Base-Backbone interact. energy: -0.324 local terms energy: -196.882843 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -658.958487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.958487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.958487 (E_RNA) where: Base-Base interactions energy: -450.434 where: short stacking energy: -199.036 Base-Backbone interact. energy: -1.468 local terms energy: -207.056119 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -582.652897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.652897 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -171.822 Base-Backbone interact. energy: 0.047 local terms energy: -170.098910 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -586.037366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.037366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037366 (E_RNA) where: Base-Base interactions energy: -392.783 where: short stacking energy: -168.268 Base-Backbone interact. energy: -2.575 local terms energy: -190.679576 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -477.051073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051073 (E_RNA) where: Base-Base interactions energy: -292.083 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.303 local terms energy: -184.664585 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -22.260 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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -483.865380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.865380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.865380 (E_RNA) where: Base-Base interactions energy: -319.831 where: short stacking energy: -148.046 Base-Backbone interact. energy: -1.410 local terms energy: -162.625022 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -350.113663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.113663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.113663 (E_RNA) where: Base-Base interactions energy: -213.568 where: short stacking energy: -124.712 Base-Backbone interact. energy: 0.638 local terms energy: -137.183629 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -20.706 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -249.944867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.944867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.944867 (E_RNA) where: Base-Base interactions energy: -117.382 where: short stacking energy: -76.261 Base-Backbone interact. energy: -0.886 local terms energy: -131.677077 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -312.602506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.602506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.602506 (E_RNA) where: Base-Base interactions energy: -173.147 where: short stacking energy: -94.596 Base-Backbone interact. energy: 0.600 local terms energy: -140.055065 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -681.218723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.218723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.218723 (E_RNA) where: Base-Base interactions energy: -479.513 where: short stacking energy: -199.006 Base-Backbone interact. energy: -1.735 local terms energy: -199.970331 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -697.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.966901 (E_RNA) where: Base-Base interactions energy: -478.664 where: short stacking energy: -202.308 Base-Backbone interact. energy: -0.626 local terms energy: -218.676393 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -660.221151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.221151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.221151 (E_RNA) where: Base-Base interactions energy: -456.528 where: short stacking energy: -201.473 Base-Backbone interact. energy: -1.391 local terms energy: -202.301480 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -48.916 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -566.936998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936998 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -171.057 Base-Backbone interact. energy: -1.567 local terms energy: -177.736514 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -42.704 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: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -640.351960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.351960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.351960 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -186.874 Base-Backbone interact. energy: 3.469 local terms energy: -215.472508 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -469.518899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.518899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.518899 (E_RNA) where: Base-Base interactions energy: -306.714 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.505 local terms energy: -162.300329 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.831 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: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -492.257365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.257365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.257365 (E_RNA) where: Base-Base interactions energy: -334.364 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.007 local terms energy: -157.886834 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -341.357678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.357678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.357678 (E_RNA) where: Base-Base interactions energy: -192.322 where: short stacking energy: -106.728 Base-Backbone interact. energy: -0.163 local terms energy: -148.873044 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -328.711634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711634 (E_RNA) where: Base-Base interactions energy: -184.082 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.850 local terms energy: -143.779348 where: bonds (distance) C4'-P energy: -39.066 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -247.344857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.344857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.344857 (E_RNA) where: Base-Base interactions energy: -134.815 where: short stacking energy: -70.747 Base-Backbone interact. energy: 0.946 local terms energy: -113.475062 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -699.715921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.715921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.715921 (E_RNA) where: Base-Base interactions energy: -484.950 where: short stacking energy: -204.488 Base-Backbone interact. energy: 0.030 local terms energy: -214.795409 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -673.411754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.411754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.411754 (E_RNA) where: Base-Base interactions energy: -464.182 where: short stacking energy: -192.471 Base-Backbone interact. energy: -0.892 local terms energy: -208.338129 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -687.556260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.556260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.556260 (E_RNA) where: Base-Base interactions energy: -471.856 where: short stacking energy: -202.830 Base-Backbone interact. energy: -2.230 local terms energy: -213.470551 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -53.706 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: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -628.704960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.704960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.704960 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -179.357 Base-Backbone interact. energy: -1.059 local terms energy: -186.695088 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.535 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -548.624046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.624046 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -155.330 Base-Backbone interact. energy: -1.138 local terms energy: -160.448667 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -474.759030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.759030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.759030 (E_RNA) where: Base-Base interactions energy: -301.841 where: short stacking energy: -142.071 Base-Backbone interact. energy: -1.546 local terms energy: -171.372107 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -38.374 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: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -464.656771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.656771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.656771 (E_RNA) where: Base-Base interactions energy: -308.494 where: short stacking energy: -143.416 Base-Backbone interact. energy: -1.484 local terms energy: -154.679522 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -328.382716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.382716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.382716 (E_RNA) where: Base-Base interactions energy: -182.293 where: short stacking energy: -89.246 Base-Backbone interact. energy: -1.161 local terms energy: -144.929097 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -350.221604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221604 (E_RNA) where: Base-Base interactions energy: -188.164 where: short stacking energy: -102.997 Base-Backbone interact. energy: 0.827 local terms energy: -162.884496 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -32.462 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -239.079982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.079982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.079982 (E_RNA) where: Base-Base interactions energy: -118.235 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.512 local terms energy: -120.332812 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -694.063704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.063704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.063704 (E_RNA) where: Base-Base interactions energy: -484.471 where: short stacking energy: -208.409 Base-Backbone interact. energy: -1.825 local terms energy: -207.767755 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -679.946500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.946500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.946500 (E_RNA) where: Base-Base interactions energy: -479.880 where: short stacking energy: -213.537 Base-Backbone interact. energy: -0.745 local terms energy: -199.321312 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -686.216113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.216113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.216113 (E_RNA) where: Base-Base interactions energy: -479.956 where: short stacking energy: -209.807 Base-Backbone interact. energy: 0.517 local terms energy: -206.776538 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -623.164843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.164843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.164843 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -178.848 Base-Backbone interact. energy: -0.426 local terms energy: -188.702725 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -542.618362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.618362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618362 (E_RNA) where: Base-Base interactions energy: -374.763 where: short stacking energy: -148.195 Base-Backbone interact. energy: -0.998 local terms energy: -166.857459 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -474.899557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.899557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.899557 (E_RNA) where: Base-Base interactions energy: -291.947 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.036 local terms energy: -182.916905 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -481.985740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.985740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.985740 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -138.176 Base-Backbone interact. energy: -1.032 local terms energy: -162.051339 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -326.362183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.362183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.362183 (E_RNA) where: Base-Base interactions energy: -192.461 where: short stacking energy: -96.390 Base-Backbone interact. energy: 0.905 local terms energy: -134.806521 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -9.321 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -327.832819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.832819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.832819 (E_RNA) where: Base-Base interactions energy: -188.045 where: short stacking energy: -105.308 Base-Backbone interact. energy: 0.059 local terms energy: -139.847347 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -206.974334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.974334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.974334 (E_RNA) where: Base-Base interactions energy: -106.883 where: short stacking energy: -78.519 Base-Backbone interact. energy: 0.050 local terms energy: -100.140771 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -684.304730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.304730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.304730 (E_RNA) where: Base-Base interactions energy: -490.249 where: short stacking energy: -186.428 Base-Backbone interact. energy: -1.922 local terms energy: -192.133275 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -683.594874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.594874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.594874 (E_RNA) where: Base-Base interactions energy: -478.420 where: short stacking energy: -204.845 Base-Backbone interact. energy: -0.164 local terms energy: -205.010306 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -53.028 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: 51 Temperature: 1.000000 Total energy: -681.849571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.849571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.849571 (E_RNA) where: Base-Base interactions energy: -475.291 where: short stacking energy: -201.129 Base-Backbone interact. energy: -1.876 local terms energy: -204.682912 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -54.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -587.794025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.794025 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -174.933 Base-Backbone interact. energy: -2.071 local terms energy: -173.749183 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -527.965314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.965314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965314 (E_RNA) where: Base-Base interactions energy: -343.860 where: short stacking energy: -149.483 Base-Backbone interact. energy: -1.113 local terms energy: -182.992228 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -484.771251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.771251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.771251 (E_RNA) where: Base-Base interactions energy: -298.565 where: short stacking energy: -140.837 Base-Backbone interact. energy: -1.376 local terms energy: -184.830309 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -31.150 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -444.390718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.390718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.390718 (E_RNA) where: Base-Base interactions energy: -288.709 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.872 local terms energy: -154.809551 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -347.386818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.386818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.386818 (E_RNA) where: Base-Base interactions energy: -191.628 where: short stacking energy: -103.952 Base-Backbone interact. energy: -1.159 local terms energy: -154.600177 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -315.386379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.386379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.386379 (E_RNA) where: Base-Base interactions energy: -176.834 where: short stacking energy: -102.193 Base-Backbone interact. energy: -0.474 local terms energy: -138.077545 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -213.666494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.666494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.666494 (E_RNA) where: Base-Base interactions energy: -96.466 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.097 local terms energy: -117.102861 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -693.791919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.791919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.791919 (E_RNA) where: Base-Base interactions energy: -481.463 where: short stacking energy: -206.184 Base-Backbone interact. energy: -1.080 local terms energy: -211.249402 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -58.292 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -682.790086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.790086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.790086 (E_RNA) where: Base-Base interactions energy: -476.820 where: short stacking energy: -193.346 Base-Backbone interact. energy: -0.697 local terms energy: -205.273344 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -53.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -678.173555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.173555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.173555 (E_RNA) where: Base-Base interactions energy: -472.255 where: short stacking energy: -202.469 Base-Backbone interact. energy: -1.683 local terms energy: -204.235560 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -598.629097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.629097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629097 (E_RNA) where: Base-Base interactions energy: -402.204 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.216 local terms energy: -196.209630 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -47.445 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -537.854492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.854492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.854492 (E_RNA) where: Base-Base interactions energy: -354.274 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.459 local terms energy: -183.121584 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -493.563982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.563982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563982 (E_RNA) where: Base-Base interactions energy: -314.816 where: short stacking energy: -143.582 Base-Backbone interact. energy: -1.878 local terms energy: -176.870061 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -443.051916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.051916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.051916 (E_RNA) where: Base-Base interactions energy: -284.661 where: short stacking energy: -131.328 Base-Backbone interact. energy: -1.460 local terms energy: -156.930543 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -347.815587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.815587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.815587 (E_RNA) where: Base-Base interactions energy: -210.888 where: short stacking energy: -109.555 Base-Backbone interact. energy: -1.835 local terms energy: -135.092899 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -10.262 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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -186.130937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.130937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.130937 (E_RNA) where: Base-Base interactions energy: -65.489 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.505 local terms energy: -120.136999 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: 3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -291.287576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.287576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.287576 (E_RNA) where: Base-Base interactions energy: -162.230 where: short stacking energy: -91.394 Base-Backbone interact. energy: 2.041 local terms energy: -131.098802 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -11.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -691.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.528215 (E_RNA) where: Base-Base interactions energy: -485.646 where: short stacking energy: -215.741 Base-Backbone interact. energy: 3.387 local terms energy: -209.268917 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -673.897847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.897847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.897847 (E_RNA) where: Base-Base interactions energy: -472.941 where: short stacking energy: -195.694 Base-Backbone interact. energy: -3.306 local terms energy: -197.650254 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -671.416527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.416527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.416527 (E_RNA) where: Base-Base interactions energy: -464.658 where: short stacking energy: -213.181 Base-Backbone interact. energy: 1.385 local terms energy: -208.143163 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -615.220342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.220342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.220342 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -177.229 Base-Backbone interact. energy: -0.611 local terms energy: -192.462312 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -530.237104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.237104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.237104 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.017 local terms energy: -169.498998 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -466.385723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.385723 (E_RNA) where: Base-Base interactions energy: -301.487 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.366 local terms energy: -164.532254 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -41.431 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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -428.691682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.691682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.691682 (E_RNA) where: Base-Base interactions energy: -271.328 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.944 local terms energy: -156.419612 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -29.361 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: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -341.497518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.497518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.497518 (E_RNA) where: Base-Base interactions energy: -204.361 where: short stacking energy: -95.217 Base-Backbone interact. energy: -0.788 local terms energy: -136.347789 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -210.445944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.445944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.445944 (E_RNA) where: Base-Base interactions energy: -89.466 where: short stacking energy: -50.894 Base-Backbone interact. energy: -0.275 local terms energy: -120.705612 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -298.030833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.030833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.030833 (E_RNA) where: Base-Base interactions energy: -170.456 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.736 local terms energy: -126.838104 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -694.970423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.970423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.970423 (E_RNA) where: Base-Base interactions energy: -487.817 where: short stacking energy: -209.687 Base-Backbone interact. energy: -1.531 local terms energy: -205.621948 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -706.163342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.163342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.163342 (E_RNA) where: Base-Base interactions energy: -495.238 where: short stacking energy: -223.010 Base-Backbone interact. energy: -0.125 local terms energy: -210.800494 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -60.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -653.850569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.850569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.850569 (E_RNA) where: Base-Base interactions energy: -467.387 where: short stacking energy: -190.560 Base-Backbone interact. energy: -0.482 local terms energy: -185.981629 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.419 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -614.501946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.501946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.501946 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -186.036 Base-Backbone interact. energy: -2.837 local terms energy: -176.531016 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -22.009 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -457.621208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.621208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.621208 (E_RNA) where: Base-Base interactions energy: -286.552 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.551 local terms energy: -170.517751 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -21.818 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -511.993749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.993749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993749 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.098 local terms energy: -168.169830 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -36.146 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -441.092243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.092243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.092243 (E_RNA) where: Base-Base interactions energy: -288.888 where: short stacking energy: -142.028 Base-Backbone interact. energy: -0.371 local terms energy: -151.833739 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -352.035420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.035420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.035420 (E_RNA) where: Base-Base interactions energy: -215.753 where: short stacking energy: -115.964 Base-Backbone interact. energy: 0.367 local terms energy: -136.649486 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -15.505 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: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -320.260234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.260234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.260234 (E_RNA) where: Base-Base interactions energy: -181.569 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.234 local terms energy: -138.457224 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -176.702268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.702268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.702268 (E_RNA) where: Base-Base interactions energy: -69.470 where: short stacking energy: -52.416 Base-Backbone interact. energy: -0.388 local terms energy: -106.843808 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -691.023045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.023045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.023045 (E_RNA) where: Base-Base interactions energy: -473.895 where: short stacking energy: -199.354 Base-Backbone interact. energy: -1.820 local terms energy: -215.307366 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -60.504 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -681.684224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.684224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.684224 (E_RNA) where: Base-Base interactions energy: -462.727 where: short stacking energy: -188.460 Base-Backbone interact. energy: 0.484 local terms energy: -219.441113 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -659.962360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.962360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.962360 (E_RNA) where: Base-Base interactions energy: -454.160 where: short stacking energy: -191.959 Base-Backbone interact. energy: -1.148 local terms energy: -204.654336 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -52.097 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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -603.387294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.387294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.387294 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -165.079 Base-Backbone interact. energy: -1.406 local terms energy: -197.066227 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -41.745 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -470.205103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.205103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.205103 (E_RNA) where: Base-Base interactions energy: -294.902 where: short stacking energy: -121.543 Base-Backbone interact. energy: -1.146 local terms energy: -174.157271 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -537.451167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.451167 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -142.012 Base-Backbone interact. energy: -0.837 local terms energy: -168.982954 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -493.370903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.370903 (E_RNA) where: Base-Base interactions energy: -331.638 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.084 local terms energy: -161.648821 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -334.418270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.418270 (E_RNA) where: Base-Base interactions energy: -202.884 where: short stacking energy: -106.295 Base-Backbone interact. energy: -0.638 local terms energy: -130.895421 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -322.091613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.091613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.091613 (E_RNA) where: Base-Base interactions energy: -183.633 where: short stacking energy: -100.245 Base-Backbone interact. energy: 2.008 local terms energy: -140.466605 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -177.702070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.702070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.702070 (E_RNA) where: Base-Base interactions energy: -69.931 where: short stacking energy: -57.221 Base-Backbone interact. energy: 0.548 local terms energy: -108.318692 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: 5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -693.956949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.956949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.956949 (E_RNA) where: Base-Base interactions energy: -476.747 where: short stacking energy: -213.826 Base-Backbone interact. energy: -2.561 local terms energy: -214.648875 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -62.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -708.349446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.349446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.349446 (E_RNA) where: Base-Base interactions energy: -504.288 where: short stacking energy: -221.519 Base-Backbone interact. energy: -0.246 local terms energy: -203.815689 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -664.737826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.737826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.737826 (E_RNA) where: Base-Base interactions energy: -462.214 where: short stacking energy: -201.872 Base-Backbone interact. energy: 1.361 local terms energy: -203.884925 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -58.739 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -617.710090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.710090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.710090 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -172.917 Base-Backbone interact. energy: -1.154 local terms energy: -206.248171 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -543.314927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.314927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.314927 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -153.459 Base-Backbone interact. energy: -1.585 local terms energy: -173.390914 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -441.750326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.750326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.750326 (E_RNA) where: Base-Base interactions energy: -293.633 where: short stacking energy: -136.026 Base-Backbone interact. energy: 0.923 local terms energy: -149.040406 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.295 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -453.897270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.897270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.897270 (E_RNA) where: Base-Base interactions energy: -289.783 where: short stacking energy: -120.522 Base-Backbone interact. energy: 0.538 local terms energy: -164.652271 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -26.053 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -367.204225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.204225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.204225 (E_RNA) where: Base-Base interactions energy: -216.368 where: short stacking energy: -114.236 Base-Backbone interact. energy: 0.082 local terms energy: -150.918857 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -326.884115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.884115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.884115 (E_RNA) where: Base-Base interactions energy: -181.984 where: short stacking energy: -96.675 Base-Backbone interact. energy: -2.714 local terms energy: -142.186435 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -203.236785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.236785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.236785 (E_RNA) where: Base-Base interactions energy: -79.754 where: short stacking energy: -61.311 Base-Backbone interact. energy: -0.311 local terms energy: -123.172434 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -677.252851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.252851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.252851 (E_RNA) where: Base-Base interactions energy: -474.364 where: short stacking energy: -201.410 Base-Backbone interact. energy: -0.533 local terms energy: -202.356027 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -701.552856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.552856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.552856 (E_RNA) where: Base-Base interactions energy: -486.488 where: short stacking energy: -226.976 Base-Backbone interact. energy: 0.688 local terms energy: -215.751995 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -66.097 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: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -660.142378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.142378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.142378 (E_RNA) where: Base-Base interactions energy: -466.094 where: short stacking energy: -200.972 Base-Backbone interact. energy: -1.100 local terms energy: -192.948805 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -52.603 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -622.656676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.656676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.656676 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.065 local terms energy: -189.825561 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -31.374 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -542.814330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.814330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814330 (E_RNA) where: Base-Base interactions energy: -364.214 where: short stacking energy: -167.347 Base-Backbone interact. energy: -1.151 local terms energy: -177.448505 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -43.130 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: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -448.781888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.781888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.781888 (E_RNA) where: Base-Base interactions energy: -277.565 where: short stacking energy: -139.152 Base-Backbone interact. energy: 0.859 local terms energy: -172.076202 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -397.116760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.116760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.116760 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -110.427 Base-Backbone interact. energy: -0.933 local terms energy: -155.493662 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -18.450 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -345.750729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.750729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.750729 (E_RNA) where: Base-Base interactions energy: -208.073 where: short stacking energy: -108.986 Base-Backbone interact. energy: -0.844 local terms energy: -136.833385 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -326.448518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.448518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.448518 (E_RNA) where: Base-Base interactions energy: -179.586 where: short stacking energy: -89.071 Base-Backbone interact. energy: 0.142 local terms energy: -147.004023 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -7.984 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -180.674508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.674508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.674508 (E_RNA) where: Base-Base interactions energy: -64.458 where: short stacking energy: -57.265 Base-Backbone interact. energy: 0.092 local terms energy: -116.308657 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: 0.409 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -714.524877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.524877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.524877 (E_RNA) where: Base-Base interactions energy: -483.167 where: short stacking energy: -227.348 Base-Backbone interact. energy: -1.207 local terms energy: -230.150150 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -65.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -667.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.391039 (E_RNA) where: Base-Base interactions energy: -467.897 where: short stacking energy: -189.364 Base-Backbone interact. energy: -0.993 local terms energy: -198.500706 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -657.985265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.985265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.985265 (E_RNA) where: Base-Base interactions energy: -459.219 where: short stacking energy: -189.063 Base-Backbone interact. energy: -0.505 local terms energy: -198.261592 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -613.677526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677526 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -181.848 Base-Backbone interact. energy: -1.539 local terms energy: -188.668405 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -527.211698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.211698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.211698 (E_RNA) where: Base-Base interactions energy: -335.876 where: short stacking energy: -149.434 Base-Backbone interact. energy: -1.672 local terms energy: -189.663853 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -425.884526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.884526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.884526 (E_RNA) where: Base-Base interactions energy: -281.117 where: short stacking energy: -130.621 Base-Backbone interact. energy: -0.420 local terms energy: -144.346929 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -19.217 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -431.738285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.738285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.738285 (E_RNA) where: Base-Base interactions energy: -270.731 where: short stacking energy: -136.541 Base-Backbone interact. energy: -1.114 local terms energy: -159.893391 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -348.153379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.153379 (E_RNA) where: Base-Base interactions energy: -202.045 where: short stacking energy: -94.810 Base-Backbone interact. energy: -0.357 local terms energy: -145.751312 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -326.406311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.406311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.406311 (E_RNA) where: Base-Base interactions energy: -204.974 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.624 local terms energy: -120.808574 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -188.729791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.729791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.729791 (E_RNA) where: Base-Base interactions energy: -75.451 where: short stacking energy: -63.462 Base-Backbone interact. energy: -1.377 local terms energy: -111.902254 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: 0.038 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -714.578396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.578396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.578396 (E_RNA) where: Base-Base interactions energy: -497.206 where: short stacking energy: -221.144 Base-Backbone interact. energy: 0.338 local terms energy: -217.710710 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -60.233 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: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -679.098559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.098559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.098559 (E_RNA) where: Base-Base interactions energy: -470.950 where: short stacking energy: -208.736 Base-Backbone interact. energy: -1.597 local terms energy: -206.551249 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -53.637 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -656.106522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.106522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.106522 (E_RNA) where: Base-Base interactions energy: -449.538 where: short stacking energy: -196.355 Base-Backbone interact. energy: -1.961 local terms energy: -204.607099 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -30.227 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -608.889821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.889821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889821 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -174.029 Base-Backbone interact. energy: -2.014 local terms energy: -179.957114 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -557.079282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079282 (E_RNA) where: Base-Base interactions energy: -358.782 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.868 local terms energy: -197.428540 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -481.027666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.027666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.027666 (E_RNA) where: Base-Base interactions energy: -327.296 where: short stacking energy: -148.627 Base-Backbone interact. energy: -1.123 local terms energy: -152.608250 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -420.203874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.203874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.203874 (E_RNA) where: Base-Base interactions energy: -277.590 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.441 local terms energy: -142.172146 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -28.697 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -338.582933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.582933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.582933 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.465 local terms energy: -139.925419 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -22.848 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -325.078874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.078874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.078874 (E_RNA) where: Base-Base interactions energy: -173.835 where: short stacking energy: -93.471 Base-Backbone interact. energy: -0.584 local terms energy: -150.659924 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -191.510501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.510501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.510501 (E_RNA) where: Base-Base interactions energy: -82.117 where: short stacking energy: -63.420 Base-Backbone interact. energy: -0.567 local terms energy: -108.826115 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -713.791951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.791951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.791951 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -213.732 Base-Backbone interact. energy: -0.490 local terms energy: -217.202411 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -686.518156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.518156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.518156 (E_RNA) where: Base-Base interactions energy: -478.689 where: short stacking energy: -207.163 Base-Backbone interact. energy: -0.484 local terms energy: -207.345474 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -58.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -680.185608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.185608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.185608 (E_RNA) where: Base-Base interactions energy: -476.885 where: short stacking energy: -206.216 Base-Backbone interact. energy: -1.054 local terms energy: -202.246920 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -612.394564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.394564 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -179.159 Base-Backbone interact. energy: -1.612 local terms energy: -180.386683 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -43.984 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -562.545064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.545064 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.206 local terms energy: -194.133914 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -44.613 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -554.150762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.150762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150762 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.792 local terms energy: -192.596797 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.411 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -370.615526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.615526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.615526 (E_RNA) where: Base-Base interactions energy: -222.414 where: short stacking energy: -108.114 Base-Backbone interact. energy: -1.819 local terms energy: -146.382854 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -383.460043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460043 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -107.918 Base-Backbone interact. energy: -1.387 local terms energy: -136.051023 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -314.448618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.448618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.448618 (E_RNA) where: Base-Base interactions energy: -173.650 where: short stacking energy: -87.506 Base-Backbone interact. energy: 0.060 local terms energy: -140.858715 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -221.384783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.384783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.384783 (E_RNA) where: Base-Base interactions energy: -106.454 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.709 local terms energy: -114.222230 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -0.671 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -708.341050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.341050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.341050 (E_RNA) where: Base-Base interactions energy: -487.510 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.729 local terms energy: -220.101303 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -59.883 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: 61 Temperature: 0.950000 Total energy: -681.061526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.061526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.061526 (E_RNA) where: Base-Base interactions energy: -471.156 where: short stacking energy: -208.033 Base-Backbone interact. energy: -2.250 local terms energy: -207.655203 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -59.440 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -672.663674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.663674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.663674 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -210.035 Base-Backbone interact. energy: -1.935 local terms energy: -211.258418 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -602.956767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.956767 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -168.318 Base-Backbone interact. energy: -1.089 local terms energy: -183.663140 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -25.283 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -562.264151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.264151 (E_RNA) where: Base-Base interactions energy: -378.041 where: short stacking energy: -172.236 Base-Backbone interact. energy: -2.714 local terms energy: -181.509480 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -531.249730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.249730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249730 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.457 local terms energy: -162.928243 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -42.091 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -400.384545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.384545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.384545 (E_RNA) where: Base-Base interactions energy: -235.170 where: short stacking energy: -128.399 Base-Backbone interact. energy: 0.604 local terms energy: -165.818259 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -364.039134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.039134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.039134 (E_RNA) where: Base-Base interactions energy: -218.851 where: short stacking energy: -95.175 Base-Backbone interact. energy: -0.157 local terms energy: -145.030923 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -369.327733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.327733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.327733 (E_RNA) where: Base-Base interactions energy: -238.759 where: short stacking energy: -104.150 Base-Backbone interact. energy: -1.633 local terms energy: -128.935448 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -14.083 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: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -174.609481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.609481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.609481 (E_RNA) where: Base-Base interactions energy: -69.780 where: short stacking energy: -64.156 Base-Backbone interact. energy: 1.483 local terms energy: -106.312781 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: 0.899 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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -696.144186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.144186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.144186 (E_RNA) where: Base-Base interactions energy: -484.523 where: short stacking energy: -212.930 Base-Backbone interact. energy: -0.738 local terms energy: -210.883415 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -707.108653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.108653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.108653 (E_RNA) where: Base-Base interactions energy: -491.878 where: short stacking energy: -206.717 Base-Backbone interact. energy: 1.061 local terms energy: -216.291932 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -670.637429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.637429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.637429 (E_RNA) where: Base-Base interactions energy: -464.388 where: short stacking energy: -186.124 Base-Backbone interact. energy: -0.290 local terms energy: -205.958975 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -52.898 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -619.559041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.559041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.559041 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -179.339 Base-Backbone interact. energy: -2.619 local terms energy: -186.540768 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -50.134 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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -555.485571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.485571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485571 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -149.740 Base-Backbone interact. energy: 0.598 local terms energy: -173.061985 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -540.963298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963298 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.397 local terms energy: -176.168224 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -355.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.819444 (E_RNA) where: Base-Base interactions energy: -218.740 where: short stacking energy: -112.940 Base-Backbone interact. energy: -1.787 local terms energy: -135.292745 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -366.322716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.322716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.322716 (E_RNA) where: Base-Base interactions energy: -220.567 where: short stacking energy: -103.911 Base-Backbone interact. energy: -1.123 local terms energy: -144.632715 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -341.035318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.035318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.035318 (E_RNA) where: Base-Base interactions energy: -198.663 where: short stacking energy: -119.949 Base-Backbone interact. energy: -0.491 local terms energy: -141.881439 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -14.753 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -191.630171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.630171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.630171 (E_RNA) where: Base-Base interactions energy: -68.602 where: short stacking energy: -53.313 Base-Backbone interact. energy: -1.870 local terms energy: -121.158300 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -704.549634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.549634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.549634 (E_RNA) where: Base-Base interactions energy: -478.893 where: short stacking energy: -206.466 Base-Backbone interact. energy: 0.494 local terms energy: -226.151037 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -57.601 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -690.856322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.856322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.856322 (E_RNA) where: Base-Base interactions energy: -492.607 where: short stacking energy: -221.688 Base-Backbone interact. energy: -1.721 local terms energy: -196.528318 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -647.516077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.516077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.516077 (E_RNA) where: Base-Base interactions energy: -446.418 where: short stacking energy: -188.424 Base-Backbone interact. energy: -1.740 local terms energy: -199.358262 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -52.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -628.810960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.810960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.810960 (E_RNA) where: Base-Base interactions energy: -450.389 where: short stacking energy: -188.934 Base-Backbone interact. energy: -0.149 local terms energy: -178.272338 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -597.923973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.923973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.923973 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -177.764 Base-Backbone interact. energy: -1.063 local terms energy: -188.835298 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -17.051 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: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -530.734918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.734918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.734918 (E_RNA) where: Base-Base interactions energy: -357.615 where: short stacking energy: -168.478 Base-Backbone interact. energy: 1.331 local terms energy: -174.450902 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -357.082248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.082248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.082248 (E_RNA) where: Base-Base interactions energy: -207.462 where: short stacking energy: -110.514 Base-Backbone interact. energy: -0.895 local terms energy: -148.725413 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -350.594634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.594634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594634 (E_RNA) where: Base-Base interactions energy: -216.996 where: short stacking energy: -104.716 Base-Backbone interact. energy: -1.762 local terms energy: -131.836368 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -314.438746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.438746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.438746 (E_RNA) where: Base-Base interactions energy: -184.221 where: short stacking energy: -91.196 Base-Backbone interact. energy: 1.558 local terms energy: -131.774979 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -230.090398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.090398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.090398 (E_RNA) where: Base-Base interactions energy: -107.020 where: short stacking energy: -68.365 Base-Backbone interact. energy: -0.026 local terms energy: -123.045181 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -705.078669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.078669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.078669 (E_RNA) where: Base-Base interactions energy: -490.963 where: short stacking energy: -224.343 Base-Backbone interact. energy: -0.916 local terms energy: -213.200587 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -695.662206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.662206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.662206 (E_RNA) where: Base-Base interactions energy: -478.391 where: short stacking energy: -213.952 Base-Backbone interact. energy: -0.392 local terms energy: -216.879763 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -61.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -653.089978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.089978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.089978 (E_RNA) where: Base-Base interactions energy: -459.843 where: short stacking energy: -192.415 Base-Backbone interact. energy: -0.969 local terms energy: -192.278307 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -623.847776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.847776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.847776 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -170.877 Base-Backbone interact. energy: 0.746 local terms energy: -191.092325 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -52.680 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: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -576.313156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.313156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.313156 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -169.729 Base-Backbone interact. energy: -2.490 local terms energy: -179.327004 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -44.185 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -514.257463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.257463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.257463 (E_RNA) where: Base-Base interactions energy: -350.347 where: short stacking energy: -146.162 Base-Backbone interact. energy: 0.374 local terms energy: -164.283978 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -443.129593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.129593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.129593 (E_RNA) where: Base-Base interactions energy: -274.735 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.696 local terms energy: -167.698356 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -29.860 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: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -328.801663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.801663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.801663 (E_RNA) where: Base-Base interactions energy: -189.338 where: short stacking energy: -98.808 Base-Backbone interact. energy: -1.260 local terms energy: -138.203361 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -12.413 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: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -341.245454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.245454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.245454 (E_RNA) where: Base-Base interactions energy: -201.482 where: short stacking energy: -117.718 Base-Backbone interact. energy: 0.707 local terms energy: -140.470159 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -25.443 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -178.202214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.202214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.202214 (E_RNA) where: Base-Base interactions energy: -49.276 where: short stacking energy: -47.973 Base-Backbone interact. energy: -1.289 local terms energy: -127.637798 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -4.629 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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -697.004028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.004028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.004028 (E_RNA) where: Base-Base interactions energy: -493.680 where: short stacking energy: -209.563 Base-Backbone interact. energy: 2.329 local terms energy: -205.652795 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -694.437239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.437239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.437239 (E_RNA) where: Base-Base interactions energy: -488.437 where: short stacking energy: -219.585 Base-Backbone interact. energy: -0.794 local terms energy: -205.206368 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -644.656372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.656372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.656372 (E_RNA) where: Base-Base interactions energy: -446.251 where: short stacking energy: -191.023 Base-Backbone interact. energy: 0.040 local terms energy: -198.445646 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -600.536053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536053 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -171.742 Base-Backbone interact. energy: 0.599 local terms energy: -179.437412 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -39.517 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -602.265764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265764 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -169.729 Base-Backbone interact. energy: 1.120 local terms energy: -168.774361 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -526.566762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.566762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.566762 (E_RNA) where: Base-Base interactions energy: -351.788 where: short stacking energy: -164.286 Base-Backbone interact. energy: -1.027 local terms energy: -173.752080 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -455.689051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.689051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.689051 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.242 local terms energy: -153.897199 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -325.108935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.108935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.108935 (E_RNA) where: Base-Base interactions energy: -184.187 where: short stacking energy: -90.494 Base-Backbone interact. energy: 3.001 local terms energy: -143.922716 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -22.262 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: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -308.495839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.495839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.495839 (E_RNA) where: Base-Base interactions energy: -178.975 where: short stacking energy: -99.838 Base-Backbone interact. energy: 4.676 local terms energy: -134.196169 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -202.219577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.219577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.219577 (E_RNA) where: Base-Base interactions energy: -81.404 where: short stacking energy: -62.929 Base-Backbone interact. energy: -0.498 local terms energy: -120.317200 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -703.610864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.610864 (E_RNA) where: Base-Base interactions energy: -485.093 where: short stacking energy: -215.554 Base-Backbone interact. energy: -1.049 local terms energy: -217.469227 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -31.252 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -693.714143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.714143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.714143 (E_RNA) where: Base-Base interactions energy: -487.958 where: short stacking energy: -208.404 Base-Backbone interact. energy: -0.315 local terms energy: -205.441099 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -62.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -659.147911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.147911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.147911 (E_RNA) where: Base-Base interactions energy: -462.739 where: short stacking energy: -200.813 Base-Backbone interact. energy: -1.980 local terms energy: -194.429121 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -634.012359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.012359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.012359 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -180.346 Base-Backbone interact. energy: -0.150 local terms energy: -197.064407 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -52.192 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: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -607.036011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036011 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -185.889 Base-Backbone interact. energy: -0.026 local terms energy: -191.469201 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -54.668 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: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -546.528912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528912 (E_RNA) where: Base-Base interactions energy: -362.557 where: short stacking energy: -165.786 Base-Backbone interact. energy: -2.052 local terms energy: -181.919919 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -467.816663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.816663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.816663 (E_RNA) where: Base-Base interactions energy: -297.960 where: short stacking energy: -144.665 Base-Backbone interact. energy: -1.350 local terms energy: -168.506691 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -367.260898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.260898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.260898 (E_RNA) where: Base-Base interactions energy: -203.274 where: short stacking energy: -106.539 Base-Backbone interact. energy: -1.075 local terms energy: -162.911603 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -21.234 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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -350.349106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349106 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.810 local terms energy: -155.254423 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -193.517622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.517622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.517622 (E_RNA) where: Base-Base interactions energy: -85.638 where: short stacking energy: -69.624 Base-Backbone interact. energy: 0.203 local terms energy: -108.082680 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -709.664040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.664040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.664040 (E_RNA) where: Base-Base interactions energy: -493.639 where: short stacking energy: -218.995 Base-Backbone interact. energy: -1.596 local terms energy: -214.429397 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -678.265879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.265879 (E_RNA) where: Base-Base interactions energy: -470.715 where: short stacking energy: -195.786 Base-Backbone interact. energy: -2.896 local terms energy: -204.655227 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -59.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -680.069663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.069663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.069663 (E_RNA) where: Base-Base interactions energy: -468.209 where: short stacking energy: -203.505 Base-Backbone interact. energy: -1.565 local terms energy: -210.295353 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -57.633 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -649.179052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.179052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.179052 (E_RNA) where: Base-Base interactions energy: -451.463 where: short stacking energy: -200.223 Base-Backbone interact. energy: -0.407 local terms energy: -197.309360 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -610.381546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.381546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.381546 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -190.949 Base-Backbone interact. energy: 2.412 local terms energy: -191.764606 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -56.380 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: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -520.788859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.788859 (E_RNA) where: Base-Base interactions energy: -337.698 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.961 local terms energy: -182.129213 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -39.868 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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -468.466084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.466084 (E_RNA) where: Base-Base interactions energy: -313.751 where: short stacking energy: -129.043 Base-Backbone interact. energy: -3.741 local terms energy: -150.974247 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -334.598416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.598416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.598416 (E_RNA) where: Base-Base interactions energy: -192.064 where: short stacking energy: -100.050 Base-Backbone interact. energy: -0.336 local terms energy: -142.198341 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -330.367738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.367738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.367738 (E_RNA) where: Base-Base interactions energy: -196.364 where: short stacking energy: -93.606 Base-Backbone interact. energy: -0.836 local terms energy: -133.167806 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -17.997 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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -192.520015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.520015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.520015 (E_RNA) where: Base-Base interactions energy: -65.547 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.307 local terms energy: -126.665345 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -2.385 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -691.468849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.468849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.468849 (E_RNA) where: Base-Base interactions energy: -475.738 where: short stacking energy: -195.079 Base-Backbone interact. energy: -0.614 local terms energy: -215.116692 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -53.579 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -689.113968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.113968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.113968 (E_RNA) where: Base-Base interactions energy: -483.634 where: short stacking energy: -214.494 Base-Backbone interact. energy: -1.403 local terms energy: -204.077741 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -57.482 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -677.630154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.630154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.630154 (E_RNA) where: Base-Base interactions energy: -461.795 where: short stacking energy: -203.446 Base-Backbone interact. energy: -1.266 local terms energy: -214.568703 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -652.239825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.239825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.239825 (E_RNA) where: Base-Base interactions energy: -458.293 where: short stacking energy: -201.189 Base-Backbone interact. energy: -0.137 local terms energy: -193.809821 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -55.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -623.572293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.572293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.572293 (E_RNA) where: Base-Base interactions energy: -445.025 where: short stacking energy: -187.705 Base-Backbone interact. energy: -1.007 local terms energy: -177.539801 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -473.064963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.064963 (E_RNA) where: Base-Base interactions energy: -307.395 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.259 local terms energy: -165.411470 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -27.556 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -500.953531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.953531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.953531 (E_RNA) where: Base-Base interactions energy: -327.397 where: short stacking energy: -150.668 Base-Backbone interact. energy: 0.848 local terms energy: -174.404684 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -26.054 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: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -327.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.494032 (E_RNA) where: Base-Base interactions energy: -198.519 where: short stacking energy: -92.666 Base-Backbone interact. energy: -1.461 local terms energy: -127.514335 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -330.021476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.021476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.021476 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -101.576 Base-Backbone interact. energy: -0.548 local terms energy: -147.989263 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -211.498951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498951 (E_RNA) where: Base-Base interactions energy: -70.214 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.828 local terms energy: -140.456715 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -701.008265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.008265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.008265 (E_RNA) where: Base-Base interactions energy: -489.903 where: short stacking energy: -203.959 Base-Backbone interact. energy: -1.940 local terms energy: -209.164922 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -54.374 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -686.002491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.002491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.002491 (E_RNA) where: Base-Base interactions energy: -476.827 where: short stacking energy: -205.578 Base-Backbone interact. energy: -0.658 local terms energy: -208.517269 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -53.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -670.064714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.064714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.064714 (E_RNA) where: Base-Base interactions energy: -473.411 where: short stacking energy: -208.062 Base-Backbone interact. energy: 3.745 local terms energy: -200.397995 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -61.430 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -634.214261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.214261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.214261 (E_RNA) where: Base-Base interactions energy: -437.118 where: short stacking energy: -178.079 Base-Backbone interact. energy: -0.617 local terms energy: -196.479059 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -630.818804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.818804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.818804 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -194.816 Base-Backbone interact. energy: 0.208 local terms energy: -206.966128 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -55.204 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -495.426172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.426172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.426172 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -151.479 Base-Backbone interact. energy: 1.492 local terms energy: -181.869604 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -33.314 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -496.794817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.794817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.794817 (E_RNA) where: Base-Base interactions energy: -340.518 where: short stacking energy: -144.504 Base-Backbone interact. energy: 0.365 local terms energy: -156.642022 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -337.602362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.602362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.602362 (E_RNA) where: Base-Base interactions energy: -206.012 where: short stacking energy: -105.762 Base-Backbone interact. energy: -0.400 local terms energy: -131.190079 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -308.346609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.346609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.346609 (E_RNA) where: Base-Base interactions energy: -180.787 where: short stacking energy: -100.885 Base-Backbone interact. energy: 2.414 local terms energy: -129.973833 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -10.450 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -197.885082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.885082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.885082 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -71.526 Base-Backbone interact. energy: 0.718 local terms energy: -123.019207 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: 3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -674.566101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.566101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.566101 (E_RNA) where: Base-Base interactions energy: -464.979 where: short stacking energy: -211.795 Base-Backbone interact. energy: 2.603 local terms energy: -212.190559 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -57.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -678.614789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.614789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.614789 (E_RNA) where: Base-Base interactions energy: -474.983 where: short stacking energy: -193.374 Base-Backbone interact. energy: -0.826 local terms energy: -202.805898 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -34.519 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: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -669.784087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.784087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.784087 (E_RNA) where: Base-Base interactions energy: -451.564 where: short stacking energy: -202.002 Base-Backbone interact. energy: -1.092 local terms energy: -217.128208 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -62.335 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: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -618.563667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.563667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.563667 (E_RNA) where: Base-Base interactions energy: -430.655 where: short stacking energy: -178.531 Base-Backbone interact. energy: -1.079 local terms energy: -186.829349 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -632.080142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.080142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.080142 (E_RNA) where: Base-Base interactions energy: -449.269 where: short stacking energy: -200.324 Base-Backbone interact. energy: -1.016 local terms energy: -181.794495 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -52.706 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: 70 Temperature: 1.150000 Total energy: -529.097244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.097244 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -153.043 Base-Backbone interact. energy: -1.954 local terms energy: -161.044731 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -41.209 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -489.225371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.225371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.225371 (E_RNA) where: Base-Base interactions energy: -344.452 where: short stacking energy: -142.288 Base-Backbone interact. energy: -0.564 local terms energy: -144.210111 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -351.134826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.134826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.134826 (E_RNA) where: Base-Base interactions energy: -197.862 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.540 local terms energy: -152.732320 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -359.289481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.289481 (E_RNA) where: Base-Base interactions energy: -214.789 where: short stacking energy: -115.380 Base-Backbone interact. energy: 4.240 local terms energy: -148.740302 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -172.798622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.798622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.798622 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -42.739 Base-Backbone interact. energy: -0.386 local terms energy: -122.316473 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: 6.103 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: -688.352858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.352858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.352858 (E_RNA) where: Base-Base interactions energy: -487.032 where: short stacking energy: -199.114 Base-Backbone interact. energy: -0.547 local terms energy: -200.773682 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -707.159369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.159369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.159369 (E_RNA) where: Base-Base interactions energy: -485.693 where: short stacking energy: -215.738 Base-Backbone interact. energy: -0.806 local terms energy: -220.661204 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -59.319 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -649.454489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.454489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.454489 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -183.174 Base-Backbone interact. energy: -1.822 local terms energy: -194.189478 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -48.647 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -678.829656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.829656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.829656 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -212.244 Base-Backbone interact. energy: -0.065 local terms energy: -202.914732 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -610.415895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.415895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415895 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -182.268 Base-Backbone interact. energy: -0.968 local terms energy: -181.309065 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -46.984 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -598.119454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.119454 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.090 local terms energy: -181.104359 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -442.746287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.746287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.746287 (E_RNA) where: Base-Base interactions energy: -285.129 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.308 local terms energy: -157.309275 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -31.653 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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -341.594168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.594168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.594168 (E_RNA) where: Base-Base interactions energy: -201.904 where: short stacking energy: -96.962 Base-Backbone interact. energy: -0.129 local terms energy: -139.561341 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -13.315 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: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -354.858574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.858574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.858574 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -96.360 Base-Backbone interact. energy: -2.064 local terms energy: -141.972586 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -180.187578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.187578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.187578 (E_RNA) where: Base-Base interactions energy: -62.482 where: short stacking energy: -55.100 Base-Backbone interact. energy: -0.317 local terms energy: -117.388709 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: 4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -711.945333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.945333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.945333 (E_RNA) where: Base-Base interactions energy: -505.890 where: short stacking energy: -216.057 Base-Backbone interact. energy: 0.138 local terms energy: -206.192540 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -688.282713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.282713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.282713 (E_RNA) where: Base-Base interactions energy: -482.234 where: short stacking energy: -206.302 Base-Backbone interact. energy: -1.141 local terms energy: -204.908050 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -53.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -700.162731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.162731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.162731 (E_RNA) where: Base-Base interactions energy: -485.115 where: short stacking energy: -208.267 Base-Backbone interact. energy: -1.387 local terms energy: -213.661441 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -63.852 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -655.247391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.247391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.247391 (E_RNA) where: Base-Base interactions energy: -450.456 where: short stacking energy: -185.523 Base-Backbone interact. energy: -0.570 local terms energy: -204.221265 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -589.994415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.994415 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -177.158 Base-Backbone interact. energy: -1.098 local terms energy: -190.271943 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -47.923 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -630.169109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.169109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.169109 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -175.796 Base-Backbone interact. energy: -1.604 local terms energy: -191.962004 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -446.027826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.027826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.027826 (E_RNA) where: Base-Base interactions energy: -284.749 where: short stacking energy: -130.090 Base-Backbone interact. energy: -1.543 local terms energy: -159.736046 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -31.583 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -348.036778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.036778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.036778 (E_RNA) where: Base-Base interactions energy: -196.513 where: short stacking energy: -115.158 Base-Backbone interact. energy: 0.447 local terms energy: -151.970907 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -319.792878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.792878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.792878 (E_RNA) where: Base-Base interactions energy: -174.835 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.365 local terms energy: -144.592367 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -10.931 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -182.686918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.686918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.686918 (E_RNA) where: Base-Base interactions energy: -78.182 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.654 local terms energy: -103.851352 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: 5.073 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -735.444233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.444233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.444233 (E_RNA) where: Base-Base interactions energy: -522.177 where: short stacking energy: -214.636 Base-Backbone interact. energy: -1.036 local terms energy: -212.230634 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -27.706 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -685.808226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.808226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.808226 (E_RNA) where: Base-Base interactions energy: -476.342 where: short stacking energy: -208.270 Base-Backbone interact. energy: -1.142 local terms energy: -208.324504 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -56.443 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: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -667.806818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.806818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.806818 (E_RNA) where: Base-Base interactions energy: -466.198 where: short stacking energy: -207.031 Base-Backbone interact. energy: 2.202 local terms energy: -203.810749 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -29.438 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -647.667437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.667437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.667437 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -180.180 Base-Backbone interact. energy: -2.877 local terms energy: -209.347225 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -27.137 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -597.481583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481583 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.996 local terms energy: -186.173748 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -604.696250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696250 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -177.920 Base-Backbone interact. energy: -1.415 local terms energy: -180.165072 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -47.760 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -435.355916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.355916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.355916 (E_RNA) where: Base-Base interactions energy: -279.088 where: short stacking energy: -124.671 Base-Backbone interact. energy: -0.739 local terms energy: -155.528845 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -360.364996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.364996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.364996 (E_RNA) where: Base-Base interactions energy: -211.871 where: short stacking energy: -117.912 Base-Backbone interact. energy: 4.279 local terms energy: -152.773940 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -321.723202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.723202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.723202 (E_RNA) where: Base-Base interactions energy: -183.838 where: short stacking energy: -97.353 Base-Backbone interact. energy: -0.220 local terms energy: -137.665165 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -176.063073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.063073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.063073 (E_RNA) where: Base-Base interactions energy: -69.948 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.811 local terms energy: -105.303464 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: 8.695 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -718.901857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.901857 (E_RNA) where: Base-Base interactions energy: -510.384 where: short stacking energy: -215.952 Base-Backbone interact. energy: 0.558 local terms energy: -209.075546 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -57.293 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -704.992666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.992666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.992666 (E_RNA) where: Base-Base interactions energy: -483.040 where: short stacking energy: -208.003 Base-Backbone interact. energy: -0.172 local terms energy: -221.780697 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -64.568 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -677.335795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.335795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.335795 (E_RNA) where: Base-Base interactions energy: -467.243 where: short stacking energy: -194.738 Base-Backbone interact. energy: -1.355 local terms energy: -208.737469 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -629.569821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.569821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.569821 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -179.278 Base-Backbone interact. energy: -0.597 local terms energy: -186.761214 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -622.917556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.917556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.917556 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -179.161 Base-Backbone interact. energy: -1.028 local terms energy: -198.260934 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -53.221 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -585.166332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.166332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166332 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -172.744 Base-Backbone interact. energy: -1.716 local terms energy: -174.923049 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -352.022232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.022232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.022232 (E_RNA) where: Base-Base interactions energy: -207.835 where: short stacking energy: -98.560 Base-Backbone interact. energy: -1.707 local terms energy: -142.479974 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -429.094249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.094249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.094249 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -125.243 Base-Backbone interact. energy: 3.428 local terms energy: -141.956493 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -319.971052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.971052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.971052 (E_RNA) where: Base-Base interactions energy: -176.725 where: short stacking energy: -99.143 Base-Backbone interact. energy: -1.726 local terms energy: -141.519423 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -23.752 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -195.358111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.358111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.358111 (E_RNA) where: Base-Base interactions energy: -69.990 where: short stacking energy: -67.832 Base-Backbone interact. energy: -0.213 local terms energy: -125.154258 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -712.194938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.194938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.194938 (E_RNA) where: Base-Base interactions energy: -499.798 where: short stacking energy: -207.643 Base-Backbone interact. energy: -0.332 local terms energy: -212.064923 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -687.983847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.983847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.983847 (E_RNA) where: Base-Base interactions energy: -472.421 where: short stacking energy: -203.351 Base-Backbone interact. energy: -0.317 local terms energy: -215.245669 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -59.342 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -694.762651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.762651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.762651 (E_RNA) where: Base-Base interactions energy: -488.071 where: short stacking energy: -214.161 Base-Backbone interact. energy: -0.972 local terms energy: -205.718954 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -619.556187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.556187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.556187 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -174.136 Base-Backbone interact. energy: -0.808 local terms energy: -178.181423 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.535 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -627.522305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.522305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.522305 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -186.953 Base-Backbone interact. energy: -2.063 local terms energy: -184.801577 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -49.149 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -574.781637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781637 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -164.470 Base-Backbone interact. energy: -1.910 local terms energy: -171.777230 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -391.901127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.901127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.901127 (E_RNA) where: Base-Base interactions energy: -232.752 where: short stacking energy: -111.702 Base-Backbone interact. energy: 0.247 local terms energy: -159.395819 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -381.265219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265219 (E_RNA) where: Base-Base interactions energy: -244.777 where: short stacking energy: -123.517 Base-Backbone interact. energy: 0.097 local terms energy: -136.585407 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -25.992 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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -313.546118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.546118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.546118 (E_RNA) where: Base-Base interactions energy: -181.485 where: short stacking energy: -95.903 Base-Backbone interact. energy: -1.084 local terms energy: -130.976225 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -11.215 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: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -191.767193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.767193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.767193 (E_RNA) where: Base-Base interactions energy: -81.813 where: short stacking energy: -63.764 Base-Backbone interact. energy: -0.484 local terms energy: -109.469910 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -715.512109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.512109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.512109 (E_RNA) where: Base-Base interactions energy: -493.437 where: short stacking energy: -211.206 Base-Backbone interact. energy: -0.005 local terms energy: -222.070788 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -36.003 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -691.231133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.231133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.231133 (E_RNA) where: Base-Base interactions energy: -472.364 where: short stacking energy: -205.382 Base-Backbone interact. energy: -2.349 local terms energy: -216.518972 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -711.501357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.501357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.501357 (E_RNA) where: Base-Base interactions energy: -501.524 where: short stacking energy: -230.351 Base-Backbone interact. energy: -0.579 local terms energy: -209.398573 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -60.939 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: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -633.702627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.702627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.702627 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.751 local terms energy: -208.537521 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -635.804843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.804843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.804843 (E_RNA) where: Base-Base interactions energy: -435.804 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.954 local terms energy: -199.047379 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -27.412 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -592.967501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.967501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967501 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.365 local terms energy: -178.206757 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -389.298687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.298687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298687 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -120.810 Base-Backbone interact. energy: 0.241 local terms energy: -155.877568 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -382.053445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.053445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053445 (E_RNA) where: Base-Base interactions energy: -224.490 where: short stacking energy: -98.531 Base-Backbone interact. energy: 1.895 local terms energy: -159.458033 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -361.960588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.960588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.960588 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -121.305 Base-Backbone interact. energy: -1.256 local terms energy: -134.289438 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -211.263425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.263425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.263425 (E_RNA) where: Base-Base interactions energy: -85.179 where: short stacking energy: -71.742 Base-Backbone interact. energy: 0.756 local terms energy: -126.840603 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -719.359912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.359912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.359912 (E_RNA) where: Base-Base interactions energy: -495.272 where: short stacking energy: -208.034 Base-Backbone interact. energy: -0.479 local terms energy: -223.609226 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -61.525 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: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -705.709393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.709393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.709393 (E_RNA) where: Base-Base interactions energy: -491.528 where: short stacking energy: -219.888 Base-Backbone interact. energy: -0.264 local terms energy: -213.917020 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -683.049464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.049464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.049464 (E_RNA) where: Base-Base interactions energy: -471.114 where: short stacking energy: -209.029 Base-Backbone interact. energy: -1.016 local terms energy: -210.919580 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -635.846296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.846296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.846296 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -167.386 Base-Backbone interact. energy: -1.335 local terms energy: -194.798010 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -42.217 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -612.706187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.706187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.706187 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -174.190 Base-Backbone interact. energy: -2.389 local terms energy: -176.969284 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -579.969431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.969431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969431 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -185.021 Base-Backbone interact. energy: -0.558 local terms energy: -180.028610 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.605 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -389.019318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.019318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.019318 (E_RNA) where: Base-Base interactions energy: -241.343 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.385 local terms energy: -147.291286 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -27.739 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -408.362453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.362453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.362453 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -117.974 Base-Backbone interact. energy: -1.537 local terms energy: -152.120793 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -333.289823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.289823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.289823 (E_RNA) where: Base-Base interactions energy: -199.888 where: short stacking energy: -106.797 Base-Backbone interact. energy: 1.166 local terms energy: -134.567833 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -182.080929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.080929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.080929 (E_RNA) where: Base-Base interactions energy: -76.064 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.417 local terms energy: -105.599640 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -713.676680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.676680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.676680 (E_RNA) where: Base-Base interactions energy: -504.353 where: short stacking energy: -217.004 Base-Backbone interact. energy: -0.500 local terms energy: -208.824337 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -57.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -707.221332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.221332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.221332 (E_RNA) where: Base-Base interactions energy: -485.931 where: short stacking energy: -210.759 Base-Backbone interact. energy: -1.093 local terms energy: -220.197271 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -678.849327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.849327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.849327 (E_RNA) where: Base-Base interactions energy: -464.057 where: short stacking energy: -202.496 Base-Backbone interact. energy: -1.925 local terms energy: -212.867019 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -642.304009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.304009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.304009 (E_RNA) where: Base-Base interactions energy: -455.249 where: short stacking energy: -185.218 Base-Backbone interact. energy: -0.513 local terms energy: -186.541830 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -617.708120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.708120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.708120 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -171.635 Base-Backbone interact. energy: 0.082 local terms energy: -200.959396 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -49.147 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -592.870926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.870926 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -180.629 Base-Backbone interact. energy: -0.426 local terms energy: -189.996778 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -421.111353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.111353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.111353 (E_RNA) where: Base-Base interactions energy: -270.186 where: short stacking energy: -120.370 Base-Backbone interact. energy: 0.087 local terms energy: -151.012617 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -31.718 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -365.351573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.351573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.351573 (E_RNA) where: Base-Base interactions energy: -221.980 where: short stacking energy: -120.609 Base-Backbone interact. energy: 0.846 local terms energy: -144.218115 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -315.758964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.758964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.758964 (E_RNA) where: Base-Base interactions energy: -185.673 where: short stacking energy: -90.299 Base-Backbone interact. energy: 0.346 local terms energy: -130.432237 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -191.929758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.929758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.929758 (E_RNA) where: Base-Base interactions energy: -73.204 where: short stacking energy: -65.413 Base-Backbone interact. energy: 1.146 local terms energy: -119.871695 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -3.651 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -713.762026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.762026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.762026 (E_RNA) where: Base-Base interactions energy: -492.163 where: short stacking energy: -222.338 Base-Backbone interact. energy: -0.867 local terms energy: -220.732020 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -34.369 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -691.521126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.521126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.521126 (E_RNA) where: Base-Base interactions energy: -480.676 where: short stacking energy: -208.077 Base-Backbone interact. energy: -0.823 local terms energy: -210.022618 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -56.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -669.711136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.711136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.711136 (E_RNA) where: Base-Base interactions energy: -469.055 where: short stacking energy: -198.268 Base-Backbone interact. energy: -1.307 local terms energy: -199.348941 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -651.185615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.185615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.185615 (E_RNA) where: Base-Base interactions energy: -455.785 where: short stacking energy: -195.305 Base-Backbone interact. energy: -2.701 local terms energy: -192.699224 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -616.731408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.731408 (E_RNA) where: Base-Base interactions energy: -426.271 where: short stacking energy: -190.120 Base-Backbone interact. energy: -2.362 local terms energy: -188.098415 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -589.212320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212320 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -178.659 Base-Backbone interact. energy: -0.622 local terms energy: -171.822404 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -420.760295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.760295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.760295 (E_RNA) where: Base-Base interactions energy: -270.837 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.161 local terms energy: -149.762505 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -388.746320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.746320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.746320 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -112.198 Base-Backbone interact. energy: -1.462 local terms energy: -153.272910 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -306.484146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.484146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.484146 (E_RNA) where: Base-Base interactions energy: -181.657 where: short stacking energy: -94.364 Base-Backbone interact. energy: 3.783 local terms energy: -128.610872 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -203.638836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.638836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.638836 (E_RNA) where: Base-Base interactions energy: -98.769 where: short stacking energy: -69.785 Base-Backbone interact. energy: -0.359 local terms energy: -104.510905 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -713.762835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.762835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.762835 (E_RNA) where: Base-Base interactions energy: -500.977 where: short stacking energy: -215.135 Base-Backbone interact. energy: -0.342 local terms energy: -212.443713 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -701.247472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.247472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.247472 (E_RNA) where: Base-Base interactions energy: -476.719 where: short stacking energy: -202.870 Base-Backbone interact. energy: -0.524 local terms energy: -224.004539 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -66.291 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: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -673.200026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.200026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.200026 (E_RNA) where: Base-Base interactions energy: -464.600 where: short stacking energy: -198.171 Base-Backbone interact. energy: 1.273 local terms energy: -209.872614 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -643.456860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.456860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.456860 (E_RNA) where: Base-Base interactions energy: -453.262 where: short stacking energy: -187.510 Base-Backbone interact. energy: -0.530 local terms energy: -189.664798 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -43.186 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: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -600.917051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.917051 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -176.262 Base-Backbone interact. energy: -1.829 local terms energy: -199.610670 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -28.954 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: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -580.880923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880923 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -165.029 Base-Backbone interact. energy: 0.630 local terms energy: -187.401468 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -344.837494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.837494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.837494 (E_RNA) where: Base-Base interactions energy: -182.415 where: short stacking energy: -98.189 Base-Backbone interact. energy: -1.003 local terms energy: -161.420117 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -403.302391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.302391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.302391 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -111.156 Base-Backbone interact. energy: -4.115 local terms energy: -143.143707 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -314.073843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.073843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.073843 (E_RNA) where: Base-Base interactions energy: -175.764 where: short stacking energy: -98.758 Base-Backbone interact. energy: -0.223 local terms energy: -138.086579 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -14.701 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -187.212143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.212143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.212143 (E_RNA) where: Base-Base interactions energy: -69.985 where: short stacking energy: -53.556 Base-Backbone interact. energy: 0.397 local terms energy: -117.623858 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -716.257166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.257166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.257166 (E_RNA) where: Base-Base interactions energy: -491.720 where: short stacking energy: -215.660 Base-Backbone interact. energy: -1.096 local terms energy: -223.441024 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -58.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -699.127918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.127918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.127918 (E_RNA) where: Base-Base interactions energy: -487.236 where: short stacking energy: -197.422 Base-Backbone interact. energy: -1.632 local terms energy: -210.260026 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -59.292 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -684.016056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.016056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.016056 (E_RNA) where: Base-Base interactions energy: -471.203 where: short stacking energy: -207.056 Base-Backbone interact. energy: 0.294 local terms energy: -213.107041 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -601.800284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.800284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.800284 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -179.450 Base-Backbone interact. energy: -1.333 local terms energy: -179.516203 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -623.037187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.037187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.037187 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -186.436 Base-Backbone interact. energy: -1.056 local terms energy: -186.165370 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -534.136336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.136336 (E_RNA) where: Base-Base interactions energy: -364.897 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.016 local terms energy: -169.222700 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -37.035 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -362.543137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.543137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.543137 (E_RNA) where: Base-Base interactions energy: -223.416 where: short stacking energy: -105.120 Base-Backbone interact. energy: -0.501 local terms energy: -138.626646 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -369.612376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.612376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.612376 (E_RNA) where: Base-Base interactions energy: -231.449 where: short stacking energy: -106.724 Base-Backbone interact. energy: -2.382 local terms energy: -135.781661 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -14.144 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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -317.441743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.441743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.441743 (E_RNA) where: Base-Base interactions energy: -171.284 where: short stacking energy: -85.599 Base-Backbone interact. energy: -0.590 local terms energy: -145.568010 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -175.322124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.322124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.322124 (E_RNA) where: Base-Base interactions energy: -69.048 where: short stacking energy: -49.407 Base-Backbone interact. energy: 1.199 local terms energy: -107.473369 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: 4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -723.575427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.575427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.575427 (E_RNA) where: Base-Base interactions energy: -492.196 where: short stacking energy: -221.709 Base-Backbone interact. energy: -1.401 local terms energy: -229.977881 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -695.339490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.339490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.339490 (E_RNA) where: Base-Base interactions energy: -485.111 where: short stacking energy: -202.475 Base-Backbone interact. energy: 0.303 local terms energy: -210.530862 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -62.240 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -668.063765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.063765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.063765 (E_RNA) where: Base-Base interactions energy: -465.370 where: short stacking energy: -206.038 Base-Backbone interact. energy: -1.321 local terms energy: -201.372536 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -612.428905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.428905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.428905 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -169.664 Base-Backbone interact. energy: -1.515 local terms energy: -206.874007 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -45.380 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -630.003411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.003411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.003411 (E_RNA) where: Base-Base interactions energy: -441.847 where: short stacking energy: -180.740 Base-Backbone interact. energy: -0.632 local terms energy: -187.524059 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -44.193 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: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -536.351091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.351091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.351091 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -153.684 Base-Backbone interact. energy: -2.497 local terms energy: -163.837583 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -493.645559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.645559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645559 (E_RNA) where: Base-Base interactions energy: -323.675 where: short stacking energy: -147.228 Base-Backbone interact. energy: -1.588 local terms energy: -168.381898 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -37.528 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -352.871484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.871484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.871484 (E_RNA) where: Base-Base interactions energy: -200.896 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.154 local terms energy: -151.820966 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -318.927386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.927386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.927386 (E_RNA) where: Base-Base interactions energy: -174.320 where: short stacking energy: -91.060 Base-Backbone interact. energy: 0.060 local terms energy: -144.667178 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -179.773529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.773529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.773529 (E_RNA) where: Base-Base interactions energy: -75.131 where: short stacking energy: -65.936 Base-Backbone interact. energy: -1.211 local terms energy: -103.431439 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -3.495 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -707.380681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.380681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.380681 (E_RNA) where: Base-Base interactions energy: -485.118 where: short stacking energy: -220.641 Base-Backbone interact. energy: -1.111 local terms energy: -221.151737 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -692.773965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.773965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.773965 (E_RNA) where: Base-Base interactions energy: -484.642 where: short stacking energy: -196.270 Base-Backbone interact. energy: 2.486 local terms energy: -210.618297 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -649.452001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.452001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.452001 (E_RNA) where: Base-Base interactions energy: -449.287 where: short stacking energy: -191.171 Base-Backbone interact. energy: -0.426 local terms energy: -199.738395 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -54.287 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -613.787249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.787249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.787249 (E_RNA) where: Base-Base interactions energy: -442.854 where: short stacking energy: -205.135 Base-Backbone interact. energy: -0.425 local terms energy: -170.507700 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -631.493166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.493166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.493166 (E_RNA) where: Base-Base interactions energy: -442.786 where: short stacking energy: -185.188 Base-Backbone interact. energy: -1.987 local terms energy: -186.719957 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -47.546 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: 83 Temperature: 1.150000 Total energy: -519.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.956597 (E_RNA) where: Base-Base interactions energy: -355.597 where: short stacking energy: -138.390 Base-Backbone interact. energy: 1.309 local terms energy: -165.667830 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -508.305973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.305973 (E_RNA) where: Base-Base interactions energy: -356.294 where: short stacking energy: -156.563 Base-Backbone interact. energy: -1.243 local terms energy: -150.769373 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -32.844 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: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -346.555280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.555280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.555280 (E_RNA) where: Base-Base interactions energy: -198.886 where: short stacking energy: -95.260 Base-Backbone interact. energy: -1.214 local terms energy: -146.454966 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -333.381731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.381731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.381731 (E_RNA) where: Base-Base interactions energy: -207.106 where: short stacking energy: -104.920 Base-Backbone interact. energy: -0.685 local terms energy: -125.590595 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -184.804766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.804766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.804766 (E_RNA) where: Base-Base interactions energy: -71.646 where: short stacking energy: -53.937 Base-Backbone interact. energy: 0.973 local terms energy: -114.131952 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: 5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -718.641026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.641026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.641026 (E_RNA) where: Base-Base interactions energy: -506.154 where: short stacking energy: -225.076 Base-Backbone interact. energy: -1.262 local terms energy: -211.224384 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -715.740162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.740162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.740162 (E_RNA) where: Base-Base interactions energy: -498.570 where: short stacking energy: -223.060 Base-Backbone interact. energy: -1.470 local terms energy: -215.699831 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -669.997296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.997296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.997296 (E_RNA) where: Base-Base interactions energy: -460.170 where: short stacking energy: -199.929 Base-Backbone interact. energy: -0.952 local terms energy: -208.875089 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -612.630353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.630353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.630353 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -172.816 Base-Backbone interact. energy: -1.193 local terms energy: -188.197542 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -618.300552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.300552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.300552 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -181.072 Base-Backbone interact. energy: -2.140 local terms energy: -176.974619 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -46.160 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: 84 Temperature: 1.150000 Total energy: -531.911266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.911266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.911266 (E_RNA) where: Base-Base interactions energy: -370.762 where: short stacking energy: -170.779 Base-Backbone interact. energy: -0.485 local terms energy: -160.664553 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -523.473130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.473130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.473130 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -147.965 Base-Backbone interact. energy: 4.097 local terms energy: -162.154737 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -333.799228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.799228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.799228 (E_RNA) where: Base-Base interactions energy: -192.225 where: short stacking energy: -103.665 Base-Backbone interact. energy: 3.319 local terms energy: -144.893488 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -329.904354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.904354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.904354 (E_RNA) where: Base-Base interactions energy: -199.481 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.823 local terms energy: -129.599748 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -207.675590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.675590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.675590 (E_RNA) where: Base-Base interactions energy: -109.117 where: short stacking energy: -70.733 Base-Backbone interact. energy: -2.937 local terms energy: -95.621809 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: 3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -707.285623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.285623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.285623 (E_RNA) where: Base-Base interactions energy: -496.350 where: short stacking energy: -212.669 Base-Backbone interact. energy: -0.335 local terms energy: -210.600012 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -705.926854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.926854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.926854 (E_RNA) where: Base-Base interactions energy: -490.173 where: short stacking energy: -211.134 Base-Backbone interact. energy: -1.265 local terms energy: -214.488992 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -669.519064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.519064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.519064 (E_RNA) where: Base-Base interactions energy: -466.719 where: short stacking energy: -209.522 Base-Backbone interact. energy: -1.260 local terms energy: -201.539788 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -645.751786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.751786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.751786 (E_RNA) where: Base-Base interactions energy: -456.138 where: short stacking energy: -188.850 Base-Backbone interact. energy: -1.407 local terms energy: -188.205958 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -602.589427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.589427 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -182.513 Base-Backbone interact. energy: -0.758 local terms energy: -188.548584 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -503.937034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.937034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.937034 (E_RNA) where: Base-Base interactions energy: -341.083 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.022 local terms energy: -162.832359 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -29.431 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: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -482.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.723169 (E_RNA) where: Base-Base interactions energy: -304.607 where: short stacking energy: -148.964 Base-Backbone interact. energy: 0.230 local terms energy: -178.346365 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -43.760 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -40.705 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -358.670282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.670282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.670282 (E_RNA) where: Base-Base interactions energy: -202.530 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.662 local terms energy: -155.478160 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -310.224399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.224399 (E_RNA) where: Base-Base interactions energy: -184.511 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.930 local terms energy: -124.783473 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -177.662565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.662565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.662565 (E_RNA) where: Base-Base interactions energy: -65.770 where: short stacking energy: -58.673 Base-Backbone interact. energy: 0.811 local terms energy: -112.703795 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -713.190183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.190183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.190183 (E_RNA) where: Base-Base interactions energy: -496.827 where: short stacking energy: -221.262 Base-Backbone interact. energy: -0.486 local terms energy: -215.877149 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -702.263415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.263415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.263415 (E_RNA) where: Base-Base interactions energy: -501.503 where: short stacking energy: -205.239 Base-Backbone interact. energy: 1.954 local terms energy: -202.713678 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -664.270703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.270703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.270703 (E_RNA) where: Base-Base interactions energy: -471.312 where: short stacking energy: -196.373 Base-Backbone interact. energy: -2.430 local terms energy: -190.528647 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -27.237 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -658.572534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.572534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.572534 (E_RNA) where: Base-Base interactions energy: -447.092 where: short stacking energy: -204.488 Base-Backbone interact. energy: -1.287 local terms energy: -210.193094 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -616.743581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.743581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743581 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -182.196 Base-Backbone interact. energy: -0.982 local terms energy: -183.404961 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -541.233277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233277 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -163.784 Base-Backbone interact. energy: 0.580 local terms energy: -167.735410 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -477.361976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.361976 (E_RNA) where: Base-Base interactions energy: -312.024 where: short stacking energy: -143.860 Base-Backbone interact. energy: -1.546 local terms energy: -163.792045 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -29.824 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: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -355.709771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.709771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.709771 (E_RNA) where: Base-Base interactions energy: -206.575 where: short stacking energy: -125.422 Base-Backbone interact. energy: 0.030 local terms energy: -149.165039 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -23.013 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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -329.386826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.386826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.386826 (E_RNA) where: Base-Base interactions energy: -194.942 where: short stacking energy: -103.198 Base-Backbone interact. energy: 3.197 local terms energy: -137.641913 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -16.015 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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -196.420602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.420602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.420602 (E_RNA) where: Base-Base interactions energy: -81.587 where: short stacking energy: -42.794 Base-Backbone interact. energy: -1.338 local terms energy: -113.494822 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: 8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -719.648567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.648567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.648567 (E_RNA) where: Base-Base interactions energy: -501.971 where: short stacking energy: -216.268 Base-Backbone interact. energy: -1.550 local terms energy: -216.127655 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -56.946 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -707.015293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.015293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.015293 (E_RNA) where: Base-Base interactions energy: -482.816 where: short stacking energy: -210.780 Base-Backbone interact. energy: -1.351 local terms energy: -222.849165 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -61.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -653.328777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.328777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.328777 (E_RNA) where: Base-Base interactions energy: -461.368 where: short stacking energy: -198.395 Base-Backbone interact. energy: 0.337 local terms energy: -192.297968 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -662.372284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.372284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.372284 (E_RNA) where: Base-Base interactions energy: -467.850 where: short stacking energy: -196.739 Base-Backbone interact. energy: 3.134 local terms energy: -197.657064 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -591.974442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.974442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974442 (E_RNA) where: Base-Base interactions energy: -404.075 where: short stacking energy: -178.522 Base-Backbone interact. energy: -0.438 local terms energy: -187.461380 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -516.413235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.413235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.413235 (E_RNA) where: Base-Base interactions energy: -344.625 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.839 local terms energy: -170.950052 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -41.665 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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -523.140127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.140127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.140127 (E_RNA) where: Base-Base interactions energy: -350.781 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.930 local terms energy: -171.428326 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -31.277 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -352.052609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.052609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.052609 (E_RNA) where: Base-Base interactions energy: -215.985 where: short stacking energy: -101.764 Base-Backbone interact. energy: -0.601 local terms energy: -135.466990 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -325.211807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.211807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.211807 (E_RNA) where: Base-Base interactions energy: -189.463 where: short stacking energy: -107.732 Base-Backbone interact. energy: -0.923 local terms energy: -134.826339 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -9.885 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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -172.473306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.473306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.473306 (E_RNA) where: Base-Base interactions energy: -68.929 where: short stacking energy: -61.850 Base-Backbone interact. energy: 0.863 local terms energy: -104.407165 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: 2.985 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -716.153706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.153706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.153706 (E_RNA) where: Base-Base interactions energy: -502.820 where: short stacking energy: -216.847 Base-Backbone interact. energy: 0.903 local terms energy: -214.237443 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -61.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -691.308205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.308205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.308205 (E_RNA) where: Base-Base interactions energy: -481.300 where: short stacking energy: -221.301 Base-Backbone interact. energy: 0.028 local terms energy: -210.036239 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -670.127086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.127086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.127086 (E_RNA) where: Base-Base interactions energy: -471.006 where: short stacking energy: -209.817 Base-Backbone interact. energy: 0.252 local terms energy: -199.373346 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -638.550954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.550954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.550954 (E_RNA) where: Base-Base interactions energy: -449.648 where: short stacking energy: -181.309 Base-Backbone interact. energy: -1.492 local terms energy: -187.411348 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -24.357 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: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -595.676517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.676517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.676517 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -181.642 Base-Backbone interact. energy: -1.758 local terms energy: -184.844553 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -503.294462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.294462 (E_RNA) where: Base-Base interactions energy: -333.988 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.470 local terms energy: -168.836267 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -552.854094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854094 (E_RNA) where: Base-Base interactions energy: -371.585 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.974 local terms energy: -180.295071 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -326.454013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.454013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.454013 (E_RNA) where: Base-Base interactions energy: -181.504 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.785 local terms energy: -144.164866 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -18.309 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -307.793383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.793383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.793383 (E_RNA) where: Base-Base interactions energy: -163.804 where: short stacking energy: -83.141 Base-Backbone interact. energy: -1.945 local terms energy: -142.044088 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -200.202455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.202455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.202455 (E_RNA) where: Base-Base interactions energy: -96.705 where: short stacking energy: -47.911 Base-Backbone interact. energy: -1.704 local terms energy: -101.794035 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -708.979865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.979865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.979865 (E_RNA) where: Base-Base interactions energy: -501.194 where: short stacking energy: -216.750 Base-Backbone interact. energy: 1.639 local terms energy: -209.425169 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -58.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -686.924363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.924363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.924363 (E_RNA) where: Base-Base interactions energy: -478.982 where: short stacking energy: -211.725 Base-Backbone interact. energy: -0.720 local terms energy: -207.221946 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -679.890189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.890189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.890189 (E_RNA) where: Base-Base interactions energy: -471.777 where: short stacking energy: -208.728 Base-Backbone interact. energy: -0.718 local terms energy: -207.395244 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -647.280251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.280251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.280251 (E_RNA) where: Base-Base interactions energy: -451.467 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.603 local terms energy: -195.210168 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -604.346429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346429 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -181.410 Base-Backbone interact. energy: -1.050 local terms energy: -186.800197 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -45.183 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -583.869464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.869464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869464 (E_RNA) where: Base-Base interactions energy: -418.478 where: short stacking energy: -178.581 Base-Backbone interact. energy: -0.838 local terms energy: -164.553425 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -483.170787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.170787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.170787 (E_RNA) where: Base-Base interactions energy: -332.945 where: short stacking energy: -144.353 Base-Backbone interact. energy: 0.515 local terms energy: -150.740789 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -330.091456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.091456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.091456 (E_RNA) where: Base-Base interactions energy: -182.335 where: short stacking energy: -104.505 Base-Backbone interact. energy: -0.270 local terms energy: -147.486548 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -19.374 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: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -319.708912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.708912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.708912 (E_RNA) where: Base-Base interactions energy: -185.999 where: short stacking energy: -93.779 Base-Backbone interact. energy: 0.922 local terms energy: -134.631811 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -278.018682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.018682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.018682 (E_RNA) where: Base-Base interactions energy: -168.133 where: short stacking energy: -103.128 Base-Backbone interact. energy: 1.077 local terms energy: -110.962298 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -10.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -704.974247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.974247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.974247 (E_RNA) where: Base-Base interactions energy: -489.150 where: short stacking energy: -207.441 Base-Backbone interact. energy: -0.919 local terms energy: -214.905695 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -688.616999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.616999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.616999 (E_RNA) where: Base-Base interactions energy: -480.783 where: short stacking energy: -206.889 Base-Backbone interact. energy: 1.440 local terms energy: -209.274775 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -659.423471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.423471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.423471 (E_RNA) where: Base-Base interactions energy: -458.502 where: short stacking energy: -195.990 Base-Backbone interact. energy: -2.833 local terms energy: -198.088319 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.549 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -657.104908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.104908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.104908 (E_RNA) where: Base-Base interactions energy: -465.653 where: short stacking energy: -198.935 Base-Backbone interact. energy: -0.901 local terms energy: -190.550716 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -608.702150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702150 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -180.421 Base-Backbone interact. energy: -2.545 local terms energy: -186.469911 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -549.751099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.751099 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -158.181 Base-Backbone interact. energy: -2.828 local terms energy: -179.891590 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -44.105 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -495.991274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.991274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991274 (E_RNA) where: Base-Base interactions energy: -325.404 where: short stacking energy: -153.001 Base-Backbone interact. energy: 1.688 local terms energy: -172.275012 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -322.875988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.875988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.875988 (E_RNA) where: Base-Base interactions energy: -198.355 where: short stacking energy: -113.964 Base-Backbone interact. energy: -1.173 local terms energy: -123.348326 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -13.451 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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -297.474735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.474735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.474735 (E_RNA) where: Base-Base interactions energy: -163.532 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.542 local terms energy: -133.400235 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -308.430549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.430549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.430549 (E_RNA) where: Base-Base interactions energy: -193.383 where: short stacking energy: -85.719 Base-Backbone interact. energy: 5.072 local terms energy: -120.119743 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -684.154831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.154831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.154831 (E_RNA) where: Base-Base interactions energy: -482.357 where: short stacking energy: -206.742 Base-Backbone interact. energy: -1.052 local terms energy: -200.746123 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -713.883547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.883547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.883547 (E_RNA) where: Base-Base interactions energy: -492.690 where: short stacking energy: -203.441 Base-Backbone interact. energy: -0.076 local terms energy: -221.118027 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -64.742 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -656.831159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.831159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.831159 (E_RNA) where: Base-Base interactions energy: -450.139 where: short stacking energy: -180.860 Base-Backbone interact. energy: -1.457 local terms energy: -205.234476 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -641.445527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.445527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.445527 (E_RNA) where: Base-Base interactions energy: -445.580 where: short stacking energy: -190.030 Base-Backbone interact. energy: 0.930 local terms energy: -196.795478 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -27.298 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -634.874304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.874304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.874304 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -185.410 Base-Backbone interact. energy: -0.264 local terms energy: -212.916504 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -59.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -569.677782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.677782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.677782 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -155.428 Base-Backbone interact. energy: -1.617 local terms energy: -162.445592 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -487.610873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.610873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.610873 (E_RNA) where: Base-Base interactions energy: -336.609 where: short stacking energy: -153.451 Base-Backbone interact. energy: -1.168 local terms energy: -149.833617 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -23.958 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: 91 Temperature: 1.250000 Total energy: -335.802567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.802567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.802567 (E_RNA) where: Base-Base interactions energy: -202.532 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.998 local terms energy: -132.272464 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -320.746347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.746347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.746347 (E_RNA) where: Base-Base interactions energy: -202.910 where: short stacking energy: -85.522 Base-Backbone interact. energy: -2.205 local terms energy: -115.631211 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -303.353517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.353517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.353517 (E_RNA) where: Base-Base interactions energy: -180.401 where: short stacking energy: -94.317 Base-Backbone interact. energy: 1.057 local terms energy: -124.009119 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -5.657 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: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -741.243901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.243901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.243901 (E_RNA) where: Base-Base interactions energy: -511.696 where: short stacking energy: -211.954 Base-Backbone interact. energy: -0.745 local terms energy: -228.803016 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -679.022237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.022237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.022237 (E_RNA) where: Base-Base interactions energy: -477.202 where: short stacking energy: -201.468 Base-Backbone interact. energy: -0.328 local terms energy: -201.492750 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -650.787789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.787789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.787789 (E_RNA) where: Base-Base interactions energy: -455.197 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.889 local terms energy: -194.701632 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -52.807 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -664.974400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.974400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.974400 (E_RNA) where: Base-Base interactions energy: -466.516 where: short stacking energy: -207.957 Base-Backbone interact. energy: -0.866 local terms energy: -197.592921 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -55.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -599.326975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326975 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -184.977 Base-Backbone interact. energy: -0.721 local terms energy: -186.563663 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -48.807 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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -578.011397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011397 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -163.596 Base-Backbone interact. energy: 1.009 local terms energy: -192.901831 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -32.178 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -504.554322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.554322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.554322 (E_RNA) where: Base-Base interactions energy: -331.034 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.234 local terms energy: -173.286100 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -42.805 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: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -315.790834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.790834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.790834 (E_RNA) where: Base-Base interactions energy: -179.187 where: short stacking energy: -101.446 Base-Backbone interact. energy: -0.651 local terms energy: -135.952794 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -311.885312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.885312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.885312 (E_RNA) where: Base-Base interactions energy: -169.262 where: short stacking energy: -90.986 Base-Backbone interact. energy: -0.220 local terms energy: -142.403568 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -284.759503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.759503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.759503 (E_RNA) where: Base-Base interactions energy: -162.360 where: short stacking energy: -96.989 Base-Backbone interact. energy: -0.638 local terms energy: -121.761004 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -4.092 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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -720.598971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.598971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.598971 (E_RNA) where: Base-Base interactions energy: -494.539 where: short stacking energy: -198.670 Base-Backbone interact. energy: -1.159 local terms energy: -224.901051 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -59.563 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -691.819537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.819537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.819537 (E_RNA) where: Base-Base interactions energy: -479.426 where: short stacking energy: -217.029 Base-Backbone interact. energy: -1.292 local terms energy: -211.101417 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -643.169593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.169593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.169593 (E_RNA) where: Base-Base interactions energy: -448.845 where: short stacking energy: -189.124 Base-Backbone interact. energy: 1.379 local terms energy: -195.703582 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -640.232315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.232315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.232315 (E_RNA) where: Base-Base interactions energy: -445.960 where: short stacking energy: -187.249 Base-Backbone interact. energy: -0.717 local terms energy: -193.555753 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -51.518 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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -629.305189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.305189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.305189 (E_RNA) where: Base-Base interactions energy: -452.762 where: short stacking energy: -190.756 Base-Backbone interact. energy: 2.949 local terms energy: -179.491417 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -538.155789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.155789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.155789 (E_RNA) where: Base-Base interactions energy: -362.784 where: short stacking energy: -156.093 Base-Backbone interact. energy: -1.950 local terms energy: -173.422577 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -546.813378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.813378 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -168.235 Base-Backbone interact. energy: -1.589 local terms energy: -167.880387 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -357.137721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.137721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.137721 (E_RNA) where: Base-Base interactions energy: -213.327 where: short stacking energy: -113.700 Base-Backbone interact. energy: 0.337 local terms energy: -144.147607 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -350.438632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.438632 (E_RNA) where: Base-Base interactions energy: -229.561 where: short stacking energy: -102.823 Base-Backbone interact. energy: 0.282 local terms energy: -121.159850 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -303.489524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.489524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.489524 (E_RNA) where: Base-Base interactions energy: -161.436 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.559 local terms energy: -141.493840 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -12.944 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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -715.160794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.160794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.160794 (E_RNA) where: Base-Base interactions energy: -509.782 where: short stacking energy: -206.917 Base-Backbone interact. energy: -0.979 local terms energy: -204.399795 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -696.083650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.083650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.083650 (E_RNA) where: Base-Base interactions energy: -475.418 where: short stacking energy: -206.269 Base-Backbone interact. energy: -1.108 local terms energy: -219.557420 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -662.010288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.010288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.010288 (E_RNA) where: Base-Base interactions energy: -469.474 where: short stacking energy: -193.681 Base-Backbone interact. energy: -2.646 local terms energy: -189.889892 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -630.944126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.944126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.944126 (E_RNA) where: Base-Base interactions energy: -441.342 where: short stacking energy: -194.587 Base-Backbone interact. energy: 2.802 local terms energy: -192.404024 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -23.949 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: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -636.638413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.638413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.638413 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -200.186 Base-Backbone interact. energy: 1.080 local terms energy: -205.238817 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -54.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -539.019337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.019337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.019337 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -165.060 Base-Backbone interact. energy: -1.550 local terms energy: -170.948220 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -539.136387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.136387 (E_RNA) where: Base-Base interactions energy: -363.013 where: short stacking energy: -160.907 Base-Backbone interact. energy: 0.046 local terms energy: -176.169250 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -372.321706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.321706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.321706 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -94.279 Base-Backbone interact. energy: -0.519 local terms energy: -145.188606 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -318.233644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.233644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.233644 (E_RNA) where: Base-Base interactions energy: -200.019 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.668 local terms energy: -117.547472 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -276.972616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.972616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.972616 (E_RNA) where: Base-Base interactions energy: -149.478 where: short stacking energy: -77.345 Base-Backbone interact. energy: 3.301 local terms energy: -130.795360 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -723.615143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.615143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.615143 (E_RNA) where: Base-Base interactions energy: -503.965 where: short stacking energy: -208.248 Base-Backbone interact. energy: 0.041 local terms energy: -219.690541 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -64.000 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -673.252925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.252925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.252925 (E_RNA) where: Base-Base interactions energy: -462.718 where: short stacking energy: -200.313 Base-Backbone interact. energy: -2.209 local terms energy: -208.325213 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -676.005346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.005346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.005346 (E_RNA) where: Base-Base interactions energy: -475.583 where: short stacking energy: -212.046 Base-Backbone interact. energy: -0.268 local terms energy: -200.153673 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -640.599706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.599706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.599706 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -182.201 Base-Backbone interact. energy: -0.543 local terms energy: -197.000113 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -613.127755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127755 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -196.108 Base-Backbone interact. energy: 0.453 local terms energy: -187.569164 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -548.127781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127781 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -164.417 Base-Backbone interact. energy: 0.858 local terms energy: -177.495160 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -509.976326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.976326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.976326 (E_RNA) where: Base-Base interactions energy: -350.079 where: short stacking energy: -149.861 Base-Backbone interact. energy: -0.885 local terms energy: -159.011859 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -36.626 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: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -369.949288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.949288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.949288 (E_RNA) where: Base-Base interactions energy: -217.405 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.753 local terms energy: -151.791368 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -22.088 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: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -326.452861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.452861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.452861 (E_RNA) where: Base-Base interactions energy: -198.632 where: short stacking energy: -114.999 Base-Backbone interact. energy: -0.986 local terms energy: -126.834603 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -309.273642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.273642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.273642 (E_RNA) where: Base-Base interactions energy: -171.428 where: short stacking energy: -102.016 Base-Backbone interact. energy: -1.266 local terms energy: -136.579571 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -18.403 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -715.714722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.714722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.714722 (E_RNA) where: Base-Base interactions energy: -502.696 where: short stacking energy: -207.128 Base-Backbone interact. energy: -0.474 local terms energy: -212.544655 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -62.924 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: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -687.804198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.804198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.804198 (E_RNA) where: Base-Base interactions energy: -468.915 where: short stacking energy: -203.443 Base-Backbone interact. energy: 1.606 local terms energy: -220.494650 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -59.470 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -690.514193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.514193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.514193 (E_RNA) where: Base-Base interactions energy: -481.933 where: short stacking energy: -218.989 Base-Backbone interact. energy: -1.625 local terms energy: -206.956833 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -57.247 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: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -637.325585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.325585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.325585 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -174.577 Base-Backbone interact. energy: -0.504 local terms energy: -189.952776 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -48.107 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: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -612.624828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.624828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.624828 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -189.072 Base-Backbone interact. energy: -2.265 local terms energy: -186.269191 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -556.112057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.112057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.112057 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -172.191 Base-Backbone interact. energy: -1.274 local terms energy: -179.822017 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -506.697622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.697622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.697622 (E_RNA) where: Base-Base interactions energy: -334.323 where: short stacking energy: -151.025 Base-Backbone interact. energy: -1.224 local terms energy: -171.151127 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -333.735633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.735633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.735633 (E_RNA) where: Base-Base interactions energy: -202.891 where: short stacking energy: -112.683 Base-Backbone interact. energy: -1.086 local terms energy: -129.758227 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -313.333677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.333677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.333677 (E_RNA) where: Base-Base interactions energy: -187.569 where: short stacking energy: -87.694 Base-Backbone interact. energy: 0.553 local terms energy: -126.317204 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -291.176276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.176276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.176276 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -93.272 Base-Backbone interact. energy: -1.784 local terms energy: -123.860216 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -719.780656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.780656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.780656 (E_RNA) where: Base-Base interactions energy: -498.558 where: short stacking energy: -208.152 Base-Backbone interact. energy: -0.141 local terms energy: -221.081806 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -60.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -674.181348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.181348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.181348 (E_RNA) where: Base-Base interactions energy: -466.160 where: short stacking energy: -187.371 Base-Backbone interact. energy: 1.052 local terms energy: -209.073232 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -672.207776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.207776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.207776 (E_RNA) where: Base-Base interactions energy: -467.874 where: short stacking energy: -196.912 Base-Backbone interact. energy: 0.644 local terms energy: -204.978481 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -57.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -636.364145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.364145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.364145 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -192.940 Base-Backbone interact. energy: -1.587 local terms energy: -196.726177 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -612.945320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.945320 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -183.119 Base-Backbone interact. energy: -0.485 local terms energy: -183.375655 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -12.457 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -578.208423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.208423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208423 (E_RNA) where: Base-Base interactions energy: -398.594 where: short stacking energy: -179.715 Base-Backbone interact. energy: -0.242 local terms energy: -179.372029 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -514.119330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.119330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.119330 (E_RNA) where: Base-Base interactions energy: -350.863 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.517 local terms energy: -162.739920 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -325.279528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.279528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.279528 (E_RNA) where: Base-Base interactions energy: -183.218 where: short stacking energy: -92.610 Base-Backbone interact. energy: -0.783 local terms energy: -141.279249 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -329.420645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.420645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.420645 (E_RNA) where: Base-Base interactions energy: -192.310 where: short stacking energy: -103.774 Base-Backbone interact. energy: -1.004 local terms energy: -136.106226 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -296.658690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.658690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.658690 (E_RNA) where: Base-Base interactions energy: -198.386 where: short stacking energy: -104.671 Base-Backbone interact. energy: 0.990 local terms energy: -99.263410 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -736.424141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.424141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.424141 (E_RNA) where: Base-Base interactions energy: -520.229 where: short stacking energy: -215.783 Base-Backbone interact. energy: -0.906 local terms energy: -215.289509 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -684.463115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.463115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.463115 (E_RNA) where: Base-Base interactions energy: -479.111 where: short stacking energy: -191.179 Base-Backbone interact. energy: -0.751 local terms energy: -204.600601 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -56.464 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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -665.699576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.699576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.699576 (E_RNA) where: Base-Base interactions energy: -459.638 where: short stacking energy: -202.506 Base-Backbone interact. energy: 1.337 local terms energy: -207.398219 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -58.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -634.030572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.030572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.030572 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -183.798 Base-Backbone interact. energy: -1.015 local terms energy: -204.441908 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -620.250399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.250399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.250399 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -182.244 Base-Backbone interact. energy: 0.649 local terms energy: -191.877868 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -571.744288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.744288 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -169.023 Base-Backbone interact. energy: 0.155 local terms energy: -201.398680 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -48.699 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: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -520.100246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.100246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.100246 (E_RNA) where: Base-Base interactions energy: -350.975 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.896 local terms energy: -168.228911 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -306.622302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.622302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.622302 (E_RNA) where: Base-Base interactions energy: -183.640 where: short stacking energy: -105.088 Base-Backbone interact. energy: -0.334 local terms energy: -122.648110 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -329.978443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.978443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.978443 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -113.657 Base-Backbone interact. energy: 1.038 local terms energy: -129.083574 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -315.748411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.748411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.748411 (E_RNA) where: Base-Base interactions energy: -175.585 where: short stacking energy: -89.418 Base-Backbone interact. energy: -2.241 local terms energy: -137.922979 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -10.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -719.430917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.430917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.430917 (E_RNA) where: Base-Base interactions energy: -507.042 where: short stacking energy: -207.243 Base-Backbone interact. energy: -0.483 local terms energy: -211.905535 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -61.401 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -677.503943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.503943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.503943 (E_RNA) where: Base-Base interactions energy: -471.362 where: short stacking energy: -190.322 Base-Backbone interact. energy: -0.843 local terms energy: -205.299738 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -672.388043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.388043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.388043 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -208.261 Base-Backbone interact. energy: -0.559 local terms energy: -205.084837 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -644.055907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.055907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.055907 (E_RNA) where: Base-Base interactions energy: -455.019 where: short stacking energy: -182.094 Base-Backbone interact. energy: 0.076 local terms energy: -189.112375 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -29.086 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -607.015740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.015740 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -173.386 Base-Backbone interact. energy: -1.451 local terms energy: -195.335418 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -563.685411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.685411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685411 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.483 local terms energy: -183.299149 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -515.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.343359 (E_RNA) where: Base-Base interactions energy: -350.674 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.061 local terms energy: -164.608602 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -35.145 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -338.639653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.639653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.639653 (E_RNA) where: Base-Base interactions energy: -194.511 where: short stacking energy: -115.355 Base-Backbone interact. energy: 0.648 local terms energy: -144.776021 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -320.180999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.180999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.180999 (E_RNA) where: Base-Base interactions energy: -202.083 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.614 local terms energy: -117.483267 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: 2.850 tors. eta vs tors. theta energy: -16.441 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -320.087270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.087270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.087270 (E_RNA) where: Base-Base interactions energy: -179.602 where: short stacking energy: -99.710 Base-Backbone interact. energy: 2.804 local terms energy: -143.289758 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -726.372816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.372816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.372816 (E_RNA) where: Base-Base interactions energy: -503.658 where: short stacking energy: -208.670 Base-Backbone interact. energy: -1.400 local terms energy: -221.314631 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -59.687 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -694.837719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.837719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.837719 (E_RNA) where: Base-Base interactions energy: -489.072 where: short stacking energy: -210.794 Base-Backbone interact. energy: -0.743 local terms energy: -205.022814 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -58.074 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: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -686.373317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.373317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.373317 (E_RNA) where: Base-Base interactions energy: -485.434 where: short stacking energy: -208.263 Base-Backbone interact. energy: -1.555 local terms energy: -199.383481 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -649.305882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.305882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.305882 (E_RNA) where: Base-Base interactions energy: -463.029 where: short stacking energy: -198.387 Base-Backbone interact. energy: -2.230 local terms energy: -184.046796 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -28.048 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -593.315742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315742 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.389 local terms energy: -182.130752 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -38.615 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: 100 Temperature: 1.150000 Total energy: -551.509433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.509433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.509433 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.966 local terms energy: -181.470288 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -497.302792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.302792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.302792 (E_RNA) where: Base-Base interactions energy: -325.579 where: short stacking energy: -140.477 Base-Backbone interact. energy: -2.112 local terms energy: -169.610850 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -324.118396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.118396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.118396 (E_RNA) where: Base-Base interactions energy: -182.577 where: short stacking energy: -81.471 Base-Backbone interact. energy: -1.494 local terms energy: -140.047087 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -329.932157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.932157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.932157 (E_RNA) where: Base-Base interactions energy: -191.174 where: short stacking energy: -83.717 Base-Backbone interact. energy: 2.057 local terms energy: -140.814647 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -309.182342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.182342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.182342 (E_RNA) where: Base-Base interactions energy: -172.083 where: short stacking energy: -87.956 Base-Backbone interact. energy: -2.012 local terms energy: -135.087305 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -734.621503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.621503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.621503 (E_RNA) where: Base-Base interactions energy: -515.329 where: short stacking energy: -219.090 Base-Backbone interact. energy: -0.540 local terms energy: -218.752581 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -63.229 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -675.142159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.142159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.142159 (E_RNA) where: Base-Base interactions energy: -468.328 where: short stacking energy: -193.016 Base-Backbone interact. energy: -2.296 local terms energy: -204.518504 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -26.512 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -665.619940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.619940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.619940 (E_RNA) where: Base-Base interactions energy: -453.410 where: short stacking energy: -190.749 Base-Backbone interact. energy: -1.014 local terms energy: -211.195575 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -48.419 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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -663.051445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.051445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.051445 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -215.840 Base-Backbone interact. energy: -0.572 local terms energy: -219.713697 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -59.535 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: 101 Temperature: 1.100000 Total energy: -570.684546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684546 (E_RNA) where: Base-Base interactions energy: -387.671 where: short stacking energy: -175.637 Base-Backbone interact. energy: -0.079 local terms energy: -182.935320 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -571.572095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572095 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -189.970 Base-Backbone interact. energy: -0.237 local terms energy: -172.910301 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -22.084 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -467.745554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.745554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.745554 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -146.239 Base-Backbone interact. energy: -1.053 local terms energy: -163.578043 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -370.883343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.883343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.883343 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.390 local terms energy: -129.627154 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -20.108 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -312.181128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.181128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.181128 (E_RNA) where: Base-Base interactions energy: -188.193 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.272 local terms energy: -123.716484 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -276.795704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.795704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.795704 (E_RNA) where: Base-Base interactions energy: -168.821 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.677 local terms energy: -107.297863 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -736.076076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.076076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.076076 (E_RNA) where: Base-Base interactions energy: -513.673 where: short stacking energy: -209.743 Base-Backbone interact. energy: -0.502 local terms energy: -221.901025 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -63.996 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -677.606429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.606429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.606429 (E_RNA) where: Base-Base interactions energy: -465.968 where: short stacking energy: -193.044 Base-Backbone interact. energy: -2.229 local terms energy: -209.408764 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -58.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -661.483483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.483483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.483483 (E_RNA) where: Base-Base interactions energy: -459.367 where: short stacking energy: -211.892 Base-Backbone interact. energy: -1.816 local terms energy: -200.299709 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -26.359 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -630.004664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.004664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.004664 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -180.314 Base-Backbone interact. energy: 1.268 local terms energy: -208.790797 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -27.122 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -537.228261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.228261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228261 (E_RNA) where: Base-Base interactions energy: -358.893 where: short stacking energy: -177.211 Base-Backbone interact. energy: -0.684 local terms energy: -177.651105 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -579.020480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.020480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.020480 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.527 local terms energy: -194.802874 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -39.102 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -455.462234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.462234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.462234 (E_RNA) where: Base-Base interactions energy: -307.576 where: short stacking energy: -141.150 Base-Backbone interact. energy: -0.490 local terms energy: -147.396278 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -441.452537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.452537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.452537 (E_RNA) where: Base-Base interactions energy: -294.549 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.475 local terms energy: -146.429201 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -24.464 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -286.470361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.470361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.470361 (E_RNA) where: Base-Base interactions energy: -155.013 where: short stacking energy: -95.254 Base-Backbone interact. energy: 0.375 local terms energy: -131.832276 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -286.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.815673 (E_RNA) where: Base-Base interactions energy: -165.336 where: short stacking energy: -83.577 Base-Backbone interact. energy: -1.629 local terms energy: -119.851084 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -11.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -727.822003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.822003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.822003 (E_RNA) where: Base-Base interactions energy: -518.047 where: short stacking energy: -212.430 Base-Backbone interact. energy: -1.018 local terms energy: -208.756992 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -661.974253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.974253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.974253 (E_RNA) where: Base-Base interactions energy: -467.892 where: short stacking energy: -193.268 Base-Backbone interact. energy: -1.104 local terms energy: -192.978104 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -659.990825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.990825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.990825 (E_RNA) where: Base-Base interactions energy: -451.541 where: short stacking energy: -192.346 Base-Backbone interact. energy: -1.056 local terms energy: -207.393478 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -617.985395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.985395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.985395 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -186.480 Base-Backbone interact. energy: -1.718 local terms energy: -187.887703 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -531.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.778804 (E_RNA) where: Base-Base interactions energy: -348.610 where: short stacking energy: -148.733 Base-Backbone interact. energy: -1.028 local terms energy: -182.141590 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -542.199129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199129 (E_RNA) where: Base-Base interactions energy: -372.903 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.459 local terms energy: -168.837270 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -471.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.195036 (E_RNA) where: Base-Base interactions energy: -323.610 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.282 local terms energy: -147.302253 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -464.264337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.264337 (E_RNA) where: Base-Base interactions energy: -305.976 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.846 local terms energy: -157.441982 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -34.272 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: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -307.401236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.401236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.401236 (E_RNA) where: Base-Base interactions energy: -175.912 where: short stacking energy: -93.964 Base-Backbone interact. energy: 2.464 local terms energy: -133.953091 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -297.099294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.099294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.099294 (E_RNA) where: Base-Base interactions energy: -163.393 where: short stacking energy: -82.735 Base-Backbone interact. energy: -2.594 local terms energy: -131.112788 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -737.699117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.699117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.699117 (E_RNA) where: Base-Base interactions energy: -517.485 where: short stacking energy: -221.368 Base-Backbone interact. energy: 0.452 local terms energy: -220.665884 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -63.273 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -685.139353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.139353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.139353 (E_RNA) where: Base-Base interactions energy: -477.674 where: short stacking energy: -200.503 Base-Backbone interact. energy: -0.815 local terms energy: -206.650602 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -688.587280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.587280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.587280 (E_RNA) where: Base-Base interactions energy: -471.995 where: short stacking energy: -208.326 Base-Backbone interact. energy: -0.937 local terms energy: -215.655124 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -60.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -600.915890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.915890 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -162.949 Base-Backbone interact. energy: -1.361 local terms energy: -189.176900 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -31.768 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -560.992784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.992784 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -164.603 Base-Backbone interact. energy: 2.272 local terms energy: -187.069639 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -562.805163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.805163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805163 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -165.896 Base-Backbone interact. energy: 0.952 local terms energy: -181.284060 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.036 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -459.125120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.125120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.125120 (E_RNA) where: Base-Base interactions energy: -289.987 where: short stacking energy: -122.855 Base-Backbone interact. energy: -0.069 local terms energy: -169.069100 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -435.700234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.700234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.700234 (E_RNA) where: Base-Base interactions energy: -288.526 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.528 local terms energy: -146.645517 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -301.603363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.603363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.603363 (E_RNA) where: Base-Base interactions energy: -171.944 where: short stacking energy: -94.446 Base-Backbone interact. energy: -1.157 local terms energy: -128.501627 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -311.201225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.201225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.201225 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -89.813 Base-Backbone interact. energy: -1.852 local terms energy: -132.291529 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -17.757 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: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -714.472953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.472953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.472953 (E_RNA) where: Base-Base interactions energy: -494.013 where: short stacking energy: -209.212 Base-Backbone interact. energy: -1.349 local terms energy: -219.111343 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -63.300 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -705.480110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.480110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.480110 (E_RNA) where: Base-Base interactions energy: -491.440 where: short stacking energy: -199.694 Base-Backbone interact. energy: -1.326 local terms energy: -212.714214 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -58.861 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -669.543271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.543271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.543271 (E_RNA) where: Base-Base interactions energy: -462.500 where: short stacking energy: -199.010 Base-Backbone interact. energy: -1.370 local terms energy: -205.673580 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -56.254 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -604.546460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.546460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.546460 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -173.680 Base-Backbone interact. energy: -2.783 local terms energy: -193.570869 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -541.585403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.585403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585403 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -174.580 Base-Backbone interact. energy: 4.932 local terms energy: -169.745239 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -14.212 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -569.134536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.134536 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -177.713 Base-Backbone interact. energy: -2.683 local terms energy: -183.651058 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.472 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: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -472.886806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.886806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.886806 (E_RNA) where: Base-Base interactions energy: -312.204 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.713 local terms energy: -159.970014 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -446.495871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.495871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.495871 (E_RNA) where: Base-Base interactions energy: -299.039 where: short stacking energy: -131.971 Base-Backbone interact. energy: -1.390 local terms energy: -146.067396 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -309.953755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.953755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.953755 (E_RNA) where: Base-Base interactions energy: -176.280 where: short stacking energy: -110.950 Base-Backbone interact. energy: 4.967 local terms energy: -138.640519 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -318.649148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.649148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.649148 (E_RNA) where: Base-Base interactions energy: -171.944 where: short stacking energy: -89.933 Base-Backbone interact. energy: -1.473 local terms energy: -145.231625 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.847 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -709.827284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.827284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.827284 (E_RNA) where: Base-Base interactions energy: -488.956 where: short stacking energy: -207.574 Base-Backbone interact. energy: -0.230 local terms energy: -220.641310 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -57.599 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -698.365530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.365530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.365530 (E_RNA) where: Base-Base interactions energy: -479.396 where: short stacking energy: -214.423 Base-Backbone interact. energy: -1.084 local terms energy: -217.885988 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -666.430682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.430682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.430682 (E_RNA) where: Base-Base interactions energy: -465.389 where: short stacking energy: -193.964 Base-Backbone interact. energy: -1.302 local terms energy: -199.739463 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -606.228590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228590 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.160 local terms energy: -182.706011 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -589.650659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.650659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.650659 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -172.603 Base-Backbone interact. energy: -1.365 local terms energy: -185.159773 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -19.218 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -531.444598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.444598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.444598 (E_RNA) where: Base-Base interactions energy: -357.213 where: short stacking energy: -156.999 Base-Backbone interact. energy: 1.535 local terms energy: -175.766639 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -33.973 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -497.061241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.061241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.061241 (E_RNA) where: Base-Base interactions energy: -336.031 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.915 local terms energy: -160.114707 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -35.741 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -427.749460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.749460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.749460 (E_RNA) where: Base-Base interactions energy: -277.559 where: short stacking energy: -131.863 Base-Backbone interact. energy: -0.369 local terms energy: -149.821158 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -368.536820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.536820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.536820 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -118.954 Base-Backbone interact. energy: -1.288 local terms energy: -131.763253 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -328.280530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.280530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.280530 (E_RNA) where: Base-Base interactions energy: -184.745 where: short stacking energy: -100.122 Base-Backbone interact. energy: 0.857 local terms energy: -144.393008 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -732.010304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.010304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.010304 (E_RNA) where: Base-Base interactions energy: -512.981 where: short stacking energy: -224.795 Base-Backbone interact. energy: -1.063 local terms energy: -217.966255 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -57.915 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -676.351398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.351398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.351398 (E_RNA) where: Base-Base interactions energy: -492.175 where: short stacking energy: -195.380 Base-Backbone interact. energy: -0.546 local terms energy: -183.630591 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -685.574646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.574646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.574646 (E_RNA) where: Base-Base interactions energy: -472.103 where: short stacking energy: -193.990 Base-Backbone interact. energy: -0.780 local terms energy: -212.692066 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -597.022411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.022411 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.508 local terms energy: -182.699697 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -558.687380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.687380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687380 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -172.124 Base-Backbone interact. energy: 0.601 local terms energy: -174.469866 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -31.060 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -537.491708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.491708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.491708 (E_RNA) where: Base-Base interactions energy: -366.808 where: short stacking energy: -159.846 Base-Backbone interact. energy: 1.707 local terms energy: -172.390744 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -470.194557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.194557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.194557 (E_RNA) where: Base-Base interactions energy: -320.280 where: short stacking energy: -139.623 Base-Backbone interact. energy: 1.344 local terms energy: -151.258819 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -451.077971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.077971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.077971 (E_RNA) where: Base-Base interactions energy: -309.970 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.764 local terms energy: -140.343908 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -308.293612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.293612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.293612 (E_RNA) where: Base-Base interactions energy: -180.909 where: short stacking energy: -100.904 Base-Backbone interact. energy: -0.265 local terms energy: -127.120152 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -330.023003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.023003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.023003 (E_RNA) where: Base-Base interactions energy: -198.774 where: short stacking energy: -98.123 Base-Backbone interact. energy: 0.889 local terms energy: -132.138061 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -716.550800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.550800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.550800 (E_RNA) where: Base-Base interactions energy: -494.990 where: short stacking energy: -215.429 Base-Backbone interact. energy: -1.369 local terms energy: -220.191842 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -687.706475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.706475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.706475 (E_RNA) where: Base-Base interactions energy: -479.664 where: short stacking energy: -193.133 Base-Backbone interact. energy: -1.109 local terms energy: -206.934377 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -665.770945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.770945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.770945 (E_RNA) where: Base-Base interactions energy: -451.699 where: short stacking energy: -188.892 Base-Backbone interact. energy: 0.365 local terms energy: -214.436953 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -614.230294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.230294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.230294 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.795 local terms energy: -189.869773 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -49.156 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -584.281531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281531 (E_RNA) where: Base-Base interactions energy: -389.321 where: short stacking energy: -146.387 Base-Backbone interact. energy: -2.242 local terms energy: -192.717876 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -476.513027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.513027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.513027 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -135.720 Base-Backbone interact. energy: -1.157 local terms energy: -164.937730 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -473.158947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.158947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.158947 (E_RNA) where: Base-Base interactions energy: -314.442 where: short stacking energy: -130.311 Base-Backbone interact. energy: -2.400 local terms energy: -156.316569 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -480.953299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.953299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.953299 (E_RNA) where: Base-Base interactions energy: -331.067 where: short stacking energy: -153.966 Base-Backbone interact. energy: -1.977 local terms energy: -147.909363 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -31.305 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: 108 Temperature: 1.300000 Total energy: -333.067722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.067722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.067722 (E_RNA) where: Base-Base interactions energy: -194.654 where: short stacking energy: -105.925 Base-Backbone interact. energy: -1.053 local terms energy: -137.360908 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -316.880144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.880144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.880144 (E_RNA) where: Base-Base interactions energy: -195.932 where: short stacking energy: -104.068 Base-Backbone interact. energy: -1.493 local terms energy: -119.455341 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -725.254833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.254833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.254833 (E_RNA) where: Base-Base interactions energy: -500.816 where: short stacking energy: -232.449 Base-Backbone interact. energy: -1.770 local terms energy: -222.668383 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -62.468 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -682.235700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.235700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.235700 (E_RNA) where: Base-Base interactions energy: -472.956 where: short stacking energy: -196.958 Base-Backbone interact. energy: 1.129 local terms energy: -210.409382 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -665.117796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.117796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.117796 (E_RNA) where: Base-Base interactions energy: -460.332 where: short stacking energy: -200.078 Base-Backbone interact. energy: 1.411 local terms energy: -206.197418 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -57.829 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -626.780125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.780125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.780125 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -181.423 Base-Backbone interact. energy: -1.019 local terms energy: -207.268170 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -55.031 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -572.197781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.197781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197781 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -180.385 Base-Backbone interact. energy: -0.615 local terms energy: -177.608205 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -521.896409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.896409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896409 (E_RNA) where: Base-Base interactions energy: -348.710 where: short stacking energy: -171.085 Base-Backbone interact. energy: -0.343 local terms energy: -172.843221 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -466.368625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.368625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368625 (E_RNA) where: Base-Base interactions energy: -300.608 where: short stacking energy: -148.418 Base-Backbone interact. energy: -1.623 local terms energy: -164.137208 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -440.462417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.462417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.462417 (E_RNA) where: Base-Base interactions energy: -283.480 where: short stacking energy: -119.765 Base-Backbone interact. energy: -1.854 local terms energy: -155.127901 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -361.497856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.497856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.497856 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.541 local terms energy: -132.474704 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -295.902965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.902965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.902965 (E_RNA) where: Base-Base interactions energy: -166.143 where: short stacking energy: -89.376 Base-Backbone interact. energy: 0.433 local terms energy: -130.193501 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -717.838306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.838306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.838306 (E_RNA) where: Base-Base interactions energy: -497.713 where: short stacking energy: -228.515 Base-Backbone interact. energy: -0.447 local terms energy: -219.677648 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -693.847521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.847521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.847521 (E_RNA) where: Base-Base interactions energy: -479.132 where: short stacking energy: -201.818 Base-Backbone interact. energy: -1.331 local terms energy: -213.384304 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -678.345863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.345863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.345863 (E_RNA) where: Base-Base interactions energy: -479.777 where: short stacking energy: -200.407 Base-Backbone interact. energy: -0.294 local terms energy: -198.275005 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -51.662 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -635.185699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.185699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.185699 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -182.176 Base-Backbone interact. energy: -2.314 local terms energy: -200.939910 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -581.647994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.647994 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -164.733 Base-Backbone interact. energy: -3.574 local terms energy: -186.543423 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -503.487037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.487037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.487037 (E_RNA) where: Base-Base interactions energy: -332.886 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.948 local terms energy: -169.653566 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -491.724261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.724261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.724261 (E_RNA) where: Base-Base interactions energy: -327.245 where: short stacking energy: -152.549 Base-Backbone interact. energy: -1.168 local terms energy: -163.311654 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -415.045949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.045949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.045949 (E_RNA) where: Base-Base interactions energy: -281.597 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.104 local terms energy: -133.344662 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -339.642201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.642201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.642201 (E_RNA) where: Base-Base interactions energy: -191.632 where: short stacking energy: -101.618 Base-Backbone interact. energy: -2.654 local terms energy: -145.355550 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -14.169 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -302.001066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.001066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.001066 (E_RNA) where: Base-Base interactions energy: -172.700 where: short stacking energy: -92.941 Base-Backbone interact. energy: 0.523 local terms energy: -129.823768 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -723.206632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.206632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.206632 (E_RNA) where: Base-Base interactions energy: -505.082 where: short stacking energy: -224.033 Base-Backbone interact. energy: 0.453 local terms energy: -218.577255 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -59.349 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -692.135787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.135787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.135787 (E_RNA) where: Base-Base interactions energy: -487.917 where: short stacking energy: -210.847 Base-Backbone interact. energy: -1.124 local terms energy: -203.094143 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -663.494498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.494498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.494498 (E_RNA) where: Base-Base interactions energy: -462.922 where: short stacking energy: -199.208 Base-Backbone interact. energy: -0.980 local terms energy: -199.592482 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -624.044800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.044800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.044800 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -189.326 Base-Backbone interact. energy: -1.097 local terms energy: -200.377240 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -52.882 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: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -569.354843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.354843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354843 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -169.834 Base-Backbone interact. energy: -1.297 local terms energy: -180.971623 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -37.491 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: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -534.633134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.633134 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -159.555 Base-Backbone interact. energy: -1.870 local terms energy: -163.395749 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -488.777281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.777281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.777281 (E_RNA) where: Base-Base interactions energy: -334.905 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.861 local terms energy: -153.011442 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -396.989471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.989471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.989471 (E_RNA) where: Base-Base interactions energy: -244.788 where: short stacking energy: -109.075 Base-Backbone interact. energy: -0.213 local terms energy: -151.988360 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -310.613915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.613915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.613915 (E_RNA) where: Base-Base interactions energy: -179.502 where: short stacking energy: -96.200 Base-Backbone interact. energy: -1.107 local terms energy: -130.005025 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -10.544 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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -313.077580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.077580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.077580 (E_RNA) where: Base-Base interactions energy: -181.475 where: short stacking energy: -105.546 Base-Backbone interact. energy: 1.719 local terms energy: -133.321461 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -715.675830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.675830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.675830 (E_RNA) where: Base-Base interactions energy: -505.314 where: short stacking energy: -211.034 Base-Backbone interact. energy: -0.925 local terms energy: -209.436565 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -697.149157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.149157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.149157 (E_RNA) where: Base-Base interactions energy: -484.692 where: short stacking energy: -214.001 Base-Backbone interact. energy: -0.654 local terms energy: -211.803749 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -665.504007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.504007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.504007 (E_RNA) where: Base-Base interactions energy: -461.521 where: short stacking energy: -204.321 Base-Backbone interact. energy: -0.147 local terms energy: -203.836152 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -637.086259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.086259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.086259 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -188.652 Base-Backbone interact. energy: -0.358 local terms energy: -202.637892 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -57.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -556.130088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.130088 (E_RNA) where: Base-Base interactions energy: -387.971 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.230 local terms energy: -167.928720 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -537.146014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.146014 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -156.452 Base-Backbone interact. energy: 0.031 local terms energy: -166.003273 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -490.913004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.913004 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.489 local terms energy: -167.633273 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -32.158 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -407.350242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.350242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.350242 (E_RNA) where: Base-Base interactions energy: -262.941 where: short stacking energy: -118.245 Base-Backbone interact. energy: -1.119 local terms energy: -143.289779 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -347.242489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.242489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.242489 (E_RNA) where: Base-Base interactions energy: -219.667 where: short stacking energy: -128.438 Base-Backbone interact. energy: -0.516 local terms energy: -127.059721 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -22.992 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -301.679818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.679818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.679818 (E_RNA) where: Base-Base interactions energy: -182.264 where: short stacking energy: -87.137 Base-Backbone interact. energy: 2.432 local terms energy: -121.847684 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -6.392 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -710.305673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.305673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.305673 (E_RNA) where: Base-Base interactions energy: -494.078 where: short stacking energy: -201.024 Base-Backbone interact. energy: -1.713 local terms energy: -214.515162 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -60.564 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -681.848353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.848353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.848353 (E_RNA) where: Base-Base interactions energy: -466.261 where: short stacking energy: -216.914 Base-Backbone interact. energy: -0.397 local terms energy: -215.191080 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -57.750 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -664.893707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.893707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.893707 (E_RNA) where: Base-Base interactions energy: -455.832 where: short stacking energy: -202.120 Base-Backbone interact. energy: 0.664 local terms energy: -209.726302 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -31.214 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -612.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.939776 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -177.163 Base-Backbone interact. energy: -1.546 local terms energy: -193.076799 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -559.315730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.315730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.315730 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -173.324 Base-Backbone interact. energy: -1.249 local terms energy: -169.992932 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -514.795115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.795115 (E_RNA) where: Base-Base interactions energy: -336.666 where: short stacking energy: -150.158 Base-Backbone interact. energy: -1.768 local terms energy: -176.361264 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -32.197 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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -545.087174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087174 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.602 local terms energy: -159.861966 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -358.404694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.404694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.404694 (E_RNA) where: Base-Base interactions energy: -210.462 where: short stacking energy: -100.791 Base-Backbone interact. energy: 4.049 local terms energy: -151.991227 where: bonds (distance) C4'-P energy: -41.330 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -13.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -333.093236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093236 (E_RNA) where: Base-Base interactions energy: -204.032 where: short stacking energy: -104.812 Base-Backbone interact. energy: 2.256 local terms energy: -131.317687 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -27.249 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -305.266377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.266377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.266377 (E_RNA) where: Base-Base interactions energy: -163.957 where: short stacking energy: -84.236 Base-Backbone interact. energy: -0.964 local terms energy: -140.345558 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -704.641273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.641273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.641273 (E_RNA) where: Base-Base interactions energy: -493.244 where: short stacking energy: -217.003 Base-Backbone interact. energy: -1.065 local terms energy: -210.332734 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -58.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -695.564136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.564136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.564136 (E_RNA) where: Base-Base interactions energy: -487.124 where: short stacking energy: -200.503 Base-Backbone interact. energy: 0.371 local terms energy: -208.811024 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -24.530 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -672.286911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.286911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.286911 (E_RNA) where: Base-Base interactions energy: -462.484 where: short stacking energy: -196.162 Base-Backbone interact. energy: -0.688 local terms energy: -209.114840 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -622.580330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.580330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.580330 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -195.574 Base-Backbone interact. energy: -1.480 local terms energy: -192.573351 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -578.501051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.501051 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -184.005 Base-Backbone interact. energy: -1.117 local terms energy: -184.389871 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -488.331360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.331360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.331360 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.200 local terms energy: -164.278254 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -517.456322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.456322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.456322 (E_RNA) where: Base-Base interactions energy: -344.934 where: short stacking energy: -148.280 Base-Backbone interact. energy: 0.331 local terms energy: -172.853146 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -34.083 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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -336.476829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.476829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.476829 (E_RNA) where: Base-Base interactions energy: -186.406 where: short stacking energy: -106.236 Base-Backbone interact. energy: 0.068 local terms energy: -150.138925 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -13.204 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: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -342.873104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.873104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.873104 (E_RNA) where: Base-Base interactions energy: -212.715 where: short stacking energy: -99.270 Base-Backbone interact. energy: 0.814 local terms energy: -130.972901 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -14.322 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -282.430945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.430945 (E_RNA) where: Base-Base interactions energy: -146.575 where: short stacking energy: -71.372 Base-Backbone interact. energy: 0.446 local terms energy: -136.301661 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -12.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -712.821114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.821114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.821114 (E_RNA) where: Base-Base interactions energy: -501.877 where: short stacking energy: -226.328 Base-Backbone interact. energy: -0.234 local terms energy: -210.710766 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -60.126 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: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -696.086488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.086488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.086488 (E_RNA) where: Base-Base interactions energy: -480.137 where: short stacking energy: -208.563 Base-Backbone interact. energy: -0.115 local terms energy: -215.833632 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -660.728576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.728576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.728576 (E_RNA) where: Base-Base interactions energy: -460.722 where: short stacking energy: -190.551 Base-Backbone interact. energy: -2.175 local terms energy: -197.831438 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -53.480 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -622.078233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.078233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.078233 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.824 local terms energy: -175.300345 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -19.944 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -587.889763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889763 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -179.944 Base-Backbone interact. energy: -2.892 local terms energy: -191.112690 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -44.815 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: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -510.593987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.593987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.593987 (E_RNA) where: Base-Base interactions energy: -345.158 where: short stacking energy: -167.829 Base-Backbone interact. energy: -1.217 local terms energy: -164.218677 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -503.682344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.682344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.682344 (E_RNA) where: Base-Base interactions energy: -334.283 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.067 local terms energy: -169.332641 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -36.221 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -347.512197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.512197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.512197 (E_RNA) where: Base-Base interactions energy: -206.403 where: short stacking energy: -122.459 Base-Backbone interact. energy: -2.167 local terms energy: -138.941512 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -313.454294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.454294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.454294 (E_RNA) where: Base-Base interactions energy: -171.207 where: short stacking energy: -95.516 Base-Backbone interact. energy: 0.021 local terms energy: -142.268718 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -13.318 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -328.441166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.441166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.441166 (E_RNA) where: Base-Base interactions energy: -213.702 where: short stacking energy: -104.141 Base-Backbone interact. energy: 1.457 local terms energy: -116.195595 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -728.111753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.111753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.111753 (E_RNA) where: Base-Base interactions energy: -504.691 where: short stacking energy: -218.603 Base-Backbone interact. energy: -0.815 local terms energy: -222.606414 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -63.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -689.635460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.635460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.635460 (E_RNA) where: Base-Base interactions energy: -469.754 where: short stacking energy: -214.016 Base-Backbone interact. energy: -0.549 local terms energy: -219.332987 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -641.891940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.891940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.891940 (E_RNA) where: Base-Base interactions energy: -449.154 where: short stacking energy: -182.644 Base-Backbone interact. energy: -3.236 local terms energy: -189.501159 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -49.959 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -662.807867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.807867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.807867 (E_RNA) where: Base-Base interactions energy: -465.727 where: short stacking energy: -192.032 Base-Backbone interact. energy: -2.354 local terms energy: -194.726355 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -595.025011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025011 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.756 local terms energy: -169.540177 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -493.918003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.918003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.918003 (E_RNA) where: Base-Base interactions energy: -334.561 where: short stacking energy: -150.687 Base-Backbone interact. energy: 0.113 local terms energy: -159.470123 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -31.049 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -484.732539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.732539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.732539 (E_RNA) where: Base-Base interactions energy: -310.362 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.712 local terms energy: -173.658258 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -337.992272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.992272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992272 (E_RNA) where: Base-Base interactions energy: -200.243 where: short stacking energy: -110.590 Base-Backbone interact. energy: 1.291 local terms energy: -139.040840 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -317.107004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.107004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.107004 (E_RNA) where: Base-Base interactions energy: -182.996 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.953 local terms energy: -133.158671 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -323.449640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.449640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.449640 (E_RNA) where: Base-Base interactions energy: -193.586 where: short stacking energy: -91.956 Base-Backbone interact. energy: -0.926 local terms energy: -128.937969 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -10.513 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -720.977656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.977656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.977656 (E_RNA) where: Base-Base interactions energy: -501.065 where: short stacking energy: -210.199 Base-Backbone interact. energy: -0.491 local terms energy: -219.422229 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -637.689349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.689349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.689349 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -179.935 Base-Backbone interact. energy: -2.427 local terms energy: -192.178626 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -46.845 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: 117 Temperature: 1.000000 Total energy: -681.057778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.057778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.057778 (E_RNA) where: Base-Base interactions energy: -479.137 where: short stacking energy: -205.121 Base-Backbone interact. energy: -0.661 local terms energy: -201.259886 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -58.097 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -654.134280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.134280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.134280 (E_RNA) where: Base-Base interactions energy: -466.850 where: short stacking energy: -198.932 Base-Backbone interact. energy: 1.193 local terms energy: -188.476779 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -51.634 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -582.924769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924769 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -173.808 Base-Backbone interact. energy: 0.993 local terms energy: -200.803090 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -50.983 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -495.096758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.096758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.096758 (E_RNA) where: Base-Base interactions energy: -324.024 where: short stacking energy: -144.608 Base-Backbone interact. energy: -1.446 local terms energy: -169.626503 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -31.797 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: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -529.543760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.543760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.543760 (E_RNA) where: Base-Base interactions energy: -355.775 where: short stacking energy: -171.530 Base-Backbone interact. energy: 1.777 local terms energy: -175.545771 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.535 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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -334.650192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.650192 (E_RNA) where: Base-Base interactions energy: -183.169 where: short stacking energy: -101.091 Base-Backbone interact. energy: -0.108 local terms energy: -151.372871 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -299.050077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.050077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.050077 (E_RNA) where: Base-Base interactions energy: -169.092 where: short stacking energy: -90.668 Base-Backbone interact. energy: 1.600 local terms energy: -131.558424 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -318.496518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.496518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.496518 (E_RNA) where: Base-Base interactions energy: -174.718 where: short stacking energy: -91.522 Base-Backbone interact. energy: -1.459 local terms energy: -142.319882 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -13.052 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: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -718.082750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.082750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.082750 (E_RNA) where: Base-Base interactions energy: -498.889 where: short stacking energy: -219.123 Base-Backbone interact. energy: -0.263 local terms energy: -218.930561 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -648.890263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.890263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.890263 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -205.028 Base-Backbone interact. energy: -0.879 local terms energy: -205.964768 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -693.707807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.707807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.707807 (E_RNA) where: Base-Base interactions energy: -483.597 where: short stacking energy: -211.426 Base-Backbone interact. energy: -0.529 local terms energy: -209.582111 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -56.907 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -644.455717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.455717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.455717 (E_RNA) where: Base-Base interactions energy: -452.458 where: short stacking energy: -185.067 Base-Backbone interact. energy: -3.153 local terms energy: -188.844850 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -510.747229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.747229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.747229 (E_RNA) where: Base-Base interactions energy: -336.709 where: short stacking energy: -156.394 Base-Backbone interact. energy: -1.906 local terms energy: -172.131678 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -571.917085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.917085 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -167.426 Base-Backbone interact. energy: 0.830 local terms energy: -185.167945 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -40.631 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -498.330264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330264 (E_RNA) where: Base-Base interactions energy: -326.048 where: short stacking energy: -142.084 Base-Backbone interact. energy: 1.736 local terms energy: -174.018702 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -40.575 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -361.752952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.752952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.752952 (E_RNA) where: Base-Base interactions energy: -220.649 where: short stacking energy: -107.985 Base-Backbone interact. energy: -1.906 local terms energy: -139.198127 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -314.458282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.458282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.458282 (E_RNA) where: Base-Base interactions energy: -173.946 where: short stacking energy: -92.011 Base-Backbone interact. energy: -1.671 local terms energy: -138.840680 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -13.752 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -295.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.694965 (E_RNA) where: Base-Base interactions energy: -160.327 where: short stacking energy: -81.641 Base-Backbone interact. energy: -0.616 local terms energy: -134.751559 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -716.696606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.696606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.696606 (E_RNA) where: Base-Base interactions energy: -504.054 where: short stacking energy: -225.411 Base-Backbone interact. energy: -0.908 local terms energy: -211.734413 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -26.665 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -690.759315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.759315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.759315 (E_RNA) where: Base-Base interactions energy: -480.448 where: short stacking energy: -218.224 Base-Backbone interact. energy: -0.395 local terms energy: -209.916071 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -60.776 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -641.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.510553 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -206.049 Base-Backbone interact. energy: -1.105 local terms energy: -193.372974 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -628.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.518365 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -182.956 Base-Backbone interact. energy: -1.266 local terms energy: -190.024946 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -511.499330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.499330 (E_RNA) where: Base-Base interactions energy: -330.125 where: short stacking energy: -157.349 Base-Backbone interact. energy: -2.102 local terms energy: -179.272413 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -560.554022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554022 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.349 local terms energy: -156.994618 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -32.498 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -499.620256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.620256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.620256 (E_RNA) where: Base-Base interactions energy: -333.802 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.583 local terms energy: -165.235165 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -374.693192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.693192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.693192 (E_RNA) where: Base-Base interactions energy: -217.909 where: short stacking energy: -124.769 Base-Backbone interact. energy: 0.801 local terms energy: -157.585117 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -361.958005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.958005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958005 (E_RNA) where: Base-Base interactions energy: -209.641 where: short stacking energy: -110.366 Base-Backbone interact. energy: 1.670 local terms energy: -153.986919 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -300.796227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.796227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.796227 (E_RNA) where: Base-Base interactions energy: -163.344 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.861 local terms energy: -136.591228 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -11.228 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -723.148598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.148598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.148598 (E_RNA) where: Base-Base interactions energy: -496.911 where: short stacking energy: -210.872 Base-Backbone interact. energy: -0.121 local terms energy: -226.115782 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -59.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -700.662455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.662455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.662455 (E_RNA) where: Base-Base interactions energy: -492.700 where: short stacking energy: -209.514 Base-Backbone interact. energy: -1.316 local terms energy: -206.646269 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -634.117002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.117002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.117002 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -188.276 Base-Backbone interact. energy: -0.839 local terms energy: -209.939370 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -618.104684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.104684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.104684 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.167 local terms energy: -180.881046 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -613.942006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.942006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.942006 (E_RNA) where: Base-Base interactions energy: -434.999 where: short stacking energy: -186.196 Base-Backbone interact. energy: 1.344 local terms energy: -180.286680 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -47.413 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -499.401361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.401361 (E_RNA) where: Base-Base interactions energy: -335.782 where: short stacking energy: -153.607 Base-Backbone interact. energy: -2.015 local terms energy: -161.604600 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -469.288013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.288013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.288013 (E_RNA) where: Base-Base interactions energy: -322.515 where: short stacking energy: -145.639 Base-Backbone interact. energy: -1.259 local terms energy: -145.514548 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -13.559 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -351.676226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.676226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.676226 (E_RNA) where: Base-Base interactions energy: -221.590 where: short stacking energy: -100.596 Base-Backbone interact. energy: -0.338 local terms energy: -129.748256 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -315.563681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.563681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.563681 (E_RNA) where: Base-Base interactions energy: -179.990 where: short stacking energy: -87.740 Base-Backbone interact. energy: -0.386 local terms energy: -135.187524 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -329.817404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.817404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.817404 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -92.277 Base-Backbone interact. energy: 0.045 local terms energy: -153.190470 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -708.896027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.896027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.896027 (E_RNA) where: Base-Base interactions energy: -491.277 where: short stacking energy: -206.181 Base-Backbone interact. energy: -1.068 local terms energy: -216.551727 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -695.330136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.330136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.330136 (E_RNA) where: Base-Base interactions energy: -480.045 where: short stacking energy: -213.681 Base-Backbone interact. energy: -1.954 local terms energy: -213.331325 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -57.844 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -622.313810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.313810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.313810 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -180.233 Base-Backbone interact. energy: -0.590 local terms energy: -206.581307 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -614.478380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.478380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.478380 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -188.214 Base-Backbone interact. energy: -1.928 local terms energy: -187.001335 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -23.386 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -609.069015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.069015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069015 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -177.985 Base-Backbone interact. energy: -1.626 local terms energy: -187.797290 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -42.690 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -500.638807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.638807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.638807 (E_RNA) where: Base-Base interactions energy: -328.046 where: short stacking energy: -139.170 Base-Backbone interact. energy: -1.611 local terms energy: -170.981799 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -31.380 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: 121 Temperature: 1.200000 Total energy: -499.063274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.063274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.063274 (E_RNA) where: Base-Base interactions energy: -336.658 where: short stacking energy: -147.593 Base-Backbone interact. energy: 2.065 local terms energy: -164.470358 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -350.070612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.070612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.070612 (E_RNA) where: Base-Base interactions energy: -211.099 where: short stacking energy: -109.429 Base-Backbone interact. energy: -1.109 local terms energy: -137.862642 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -310.707751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.707751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.707751 (E_RNA) where: Base-Base interactions energy: -177.412 where: short stacking energy: -102.077 Base-Backbone interact. energy: 1.131 local terms energy: -134.426771 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -308.611547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.611547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.611547 (E_RNA) where: Base-Base interactions energy: -177.971 where: short stacking energy: -90.902 Base-Backbone interact. energy: -0.426 local terms energy: -130.214002 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -707.986602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.986602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.986602 (E_RNA) where: Base-Base interactions energy: -507.205 where: short stacking energy: -225.532 Base-Backbone interact. energy: -0.134 local terms energy: -200.647038 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -58.432 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: 122 Temperature: 0.950000 Total energy: -703.119764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.119764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.119764 (E_RNA) where: Base-Base interactions energy: -502.223 where: short stacking energy: -204.097 Base-Backbone interact. energy: -0.827 local terms energy: -200.069277 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -56.312 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -633.295056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.295056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.295056 (E_RNA) where: Base-Base interactions energy: -446.069 where: short stacking energy: -184.487 Base-Backbone interact. energy: -2.794 local terms energy: -184.431527 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -659.627845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.627845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.627845 (E_RNA) where: Base-Base interactions energy: -473.385 where: short stacking energy: -198.575 Base-Backbone interact. energy: -0.717 local terms energy: -185.526096 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -573.306035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.306035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306035 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -179.338 Base-Backbone interact. energy: -0.415 local terms energy: -183.768217 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -506.631955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.631955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.631955 (E_RNA) where: Base-Base interactions energy: -334.904 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.863 local terms energy: -170.864589 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -480.191554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.191554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.191554 (E_RNA) where: Base-Base interactions energy: -316.109 where: short stacking energy: -140.258 Base-Backbone interact. energy: 2.311 local terms energy: -166.393602 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -322.924854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.924854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.924854 (E_RNA) where: Base-Base interactions energy: -191.806 where: short stacking energy: -96.766 Base-Backbone interact. energy: 1.326 local terms energy: -132.444913 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -334.201650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.201650 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.654 local terms energy: -125.044798 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -337.116523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.116523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.116523 (E_RNA) where: Base-Base interactions energy: -222.928 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.509 local terms energy: -113.680297 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -703.190292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.190292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.190292 (E_RNA) where: Base-Base interactions energy: -486.219 where: short stacking energy: -216.014 Base-Backbone interact. energy: -2.091 local terms energy: -214.880235 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -701.052490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.052490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.052490 (E_RNA) where: Base-Base interactions energy: -498.659 where: short stacking energy: -208.490 Base-Backbone interact. energy: -1.059 local terms energy: -201.334266 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -64.544 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -638.668915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.668915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.668915 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -177.845 Base-Backbone interact. energy: -1.176 local terms energy: -198.964046 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -648.365029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.365029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.365029 (E_RNA) where: Base-Base interactions energy: -449.622 where: short stacking energy: -188.554 Base-Backbone interact. energy: 0.250 local terms energy: -198.993335 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -584.202141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.202141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202141 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -195.393 Base-Backbone interact. energy: -0.580 local terms energy: -181.435596 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -495.653169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.653169 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -142.808 Base-Backbone interact. energy: -0.332 local terms energy: -157.073997 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -31.831 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: 123 Temperature: 1.200000 Total energy: -501.416697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.416697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.416697 (E_RNA) where: Base-Base interactions energy: -328.902 where: short stacking energy: -158.139 Base-Backbone interact. energy: -1.694 local terms energy: -170.820083 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -28.558 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: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -355.909443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.909443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.909443 (E_RNA) where: Base-Base interactions energy: -225.463 where: short stacking energy: -127.516 Base-Backbone interact. energy: 0.916 local terms energy: -131.361624 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -330.740764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.740764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.740764 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -100.408 Base-Backbone interact. energy: 1.276 local terms energy: -141.940510 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -23.386 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: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -372.373173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.373173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.373173 (E_RNA) where: Base-Base interactions energy: -231.864 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.436 local terms energy: -140.072825 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -701.254010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.254010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.254010 (E_RNA) where: Base-Base interactions energy: -481.902 where: short stacking energy: -218.244 Base-Backbone interact. energy: 1.603 local terms energy: -220.954660 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -62.832 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -713.033801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.033801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.033801 (E_RNA) where: Base-Base interactions energy: -496.460 where: short stacking energy: -218.139 Base-Backbone interact. energy: -0.658 local terms energy: -215.915253 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -663.690413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.690413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.690413 (E_RNA) where: Base-Base interactions energy: -454.402 where: short stacking energy: -189.886 Base-Backbone interact. energy: -1.455 local terms energy: -207.833657 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -633.389858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.389858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.389858 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -191.651 Base-Backbone interact. energy: -0.629 local terms energy: -196.698478 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -54.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -549.486940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486940 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.279 local terms energy: -175.603975 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -34.948 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: 124 Temperature: 1.150000 Total energy: -505.250955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.250955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.250955 (E_RNA) where: Base-Base interactions energy: -329.756 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.854 local terms energy: -174.641071 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -44.960 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: 124 Temperature: 1.200000 Total energy: -486.493500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.493500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.493500 (E_RNA) where: Base-Base interactions energy: -315.272 where: short stacking energy: -145.691 Base-Backbone interact. energy: -1.875 local terms energy: -169.346927 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -342.977607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.977607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.977607 (E_RNA) where: Base-Base interactions energy: -187.145 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.284 local terms energy: -155.549029 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -374.950991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.950991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.950991 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -106.533 Base-Backbone interact. energy: 1.329 local terms energy: -124.109743 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -16.484 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -309.777079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.777079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.777079 (E_RNA) where: Base-Base interactions energy: -178.369 where: short stacking energy: -77.174 Base-Backbone interact. energy: -2.323 local terms energy: -129.084944 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -718.972428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.972428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.972428 (E_RNA) where: Base-Base interactions energy: -497.853 where: short stacking energy: -226.517 Base-Backbone interact. energy: -1.393 local terms energy: -219.726166 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -61.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -701.487362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.487362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.487362 (E_RNA) where: Base-Base interactions energy: -491.338 where: short stacking energy: -203.369 Base-Backbone interact. energy: -1.068 local terms energy: -209.080971 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -61.504 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: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -654.909037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.909037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.909037 (E_RNA) where: Base-Base interactions energy: -451.877 where: short stacking energy: -188.842 Base-Backbone interact. energy: -2.205 local terms energy: -200.826573 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -53.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -638.523751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.523751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.523751 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -192.568 Base-Backbone interact. energy: -0.532 local terms energy: -198.928507 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -55.490 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: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -582.583561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.583561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583561 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -165.110 Base-Backbone interact. energy: -1.368 local terms energy: -187.457244 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -485.286111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.286111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.286111 (E_RNA) where: Base-Base interactions energy: -329.242 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.400 local terms energy: -155.644418 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -35.330 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -481.685846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.685846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.685846 (E_RNA) where: Base-Base interactions energy: -312.952 where: short stacking energy: -148.056 Base-Backbone interact. energy: -2.258 local terms energy: -166.475608 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -436.804552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.804552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.804552 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -122.990 Base-Backbone interact. energy: 1.561 local terms energy: -169.290974 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -322.060385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.060385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.060385 (E_RNA) where: Base-Base interactions energy: -186.547 where: short stacking energy: -89.730 Base-Backbone interact. energy: -1.378 local terms energy: -134.135688 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -279.915861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.915861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.915861 (E_RNA) where: Base-Base interactions energy: -165.729 where: short stacking energy: -84.980 Base-Backbone interact. energy: -1.055 local terms energy: -113.131303 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -710.290492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.290492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.290492 (E_RNA) where: Base-Base interactions energy: -495.736 where: short stacking energy: -220.520 Base-Backbone interact. energy: -1.296 local terms energy: -213.258511 where: bonds (distance) C4'-P energy: -36.145 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -704.602166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.602166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.602166 (E_RNA) where: Base-Base interactions energy: -494.354 where: short stacking energy: -200.792 Base-Backbone interact. energy: -0.117 local terms energy: -210.130614 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -62.263 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: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -666.553394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.553394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.553394 (E_RNA) where: Base-Base interactions energy: -457.932 where: short stacking energy: -192.127 Base-Backbone interact. energy: -0.213 local terms energy: -208.408336 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -31.812 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -641.143419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.143419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.143419 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -208.769 Base-Backbone interact. energy: -0.418 local terms energy: -206.579401 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -587.412239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412239 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -179.869 Base-Backbone interact. energy: -0.898 local terms energy: -186.471463 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -502.244851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.244851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.244851 (E_RNA) where: Base-Base interactions energy: -331.203 where: short stacking energy: -153.247 Base-Backbone interact. energy: 0.617 local terms energy: -171.659003 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -469.850346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.850346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.850346 (E_RNA) where: Base-Base interactions energy: -301.508 where: short stacking energy: -150.309 Base-Backbone interact. energy: -0.799 local terms energy: -167.543721 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -512.044895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.044895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.044895 (E_RNA) where: Base-Base interactions energy: -340.474 where: short stacking energy: -145.681 Base-Backbone interact. energy: -1.203 local terms energy: -170.367926 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -324.728357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.728357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.728357 (E_RNA) where: Base-Base interactions energy: -182.397 where: short stacking energy: -87.027 Base-Backbone interact. energy: -1.808 local terms energy: -140.523334 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -295.585465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.585465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.585465 (E_RNA) where: Base-Base interactions energy: -174.731 where: short stacking energy: -88.730 Base-Backbone interact. energy: 1.781 local terms energy: -122.635754 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -710.890288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.890288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.890288 (E_RNA) where: Base-Base interactions energy: -486.279 where: short stacking energy: -227.690 Base-Backbone interact. energy: -0.698 local terms energy: -223.913868 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -64.806 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -674.717745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.717745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.717745 (E_RNA) where: Base-Base interactions energy: -476.322 where: short stacking energy: -194.305 Base-Backbone interact. energy: 2.453 local terms energy: -200.848912 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -53.443 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: 127 Temperature: 1.000000 Total energy: -695.232774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.232774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.232774 (E_RNA) where: Base-Base interactions energy: -481.431 where: short stacking energy: -197.224 Base-Backbone interact. energy: -1.046 local terms energy: -212.755658 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -639.077830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.077830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.077830 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -182.257 Base-Backbone interact. energy: -2.158 local terms energy: -201.906731 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -604.276826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276826 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -157.166 Base-Backbone interact. energy: 0.716 local terms energy: -189.063532 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -45.633 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: 127 Temperature: 1.150000 Total energy: -496.320025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.320025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.320025 (E_RNA) where: Base-Base interactions energy: -324.025 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.232 local terms energy: -172.062934 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -467.480328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.480328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.480328 (E_RNA) where: Base-Base interactions energy: -314.041 where: short stacking energy: -153.495 Base-Backbone interact. energy: -1.588 local terms energy: -151.851303 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -38.878 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -488.370928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.370928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370928 (E_RNA) where: Base-Base interactions energy: -315.402 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.036 local terms energy: -172.933306 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -41.849 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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -327.106819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.106819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.106819 (E_RNA) where: Base-Base interactions energy: -183.240 where: short stacking energy: -105.515 Base-Backbone interact. energy: 0.005 local terms energy: -143.871678 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -289.884157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.884157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.884157 (E_RNA) where: Base-Base interactions energy: -181.405 where: short stacking energy: -78.105 Base-Backbone interact. energy: 0.310 local terms energy: -108.788349 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -696.344133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.344133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.344133 (E_RNA) where: Base-Base interactions energy: -486.774 where: short stacking energy: -228.822 Base-Backbone interact. energy: -0.206 local terms energy: -209.363830 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -658.874032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.874032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.874032 (E_RNA) where: Base-Base interactions energy: -455.028 where: short stacking energy: -184.602 Base-Backbone interact. energy: -0.883 local terms energy: -202.962909 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -45.975 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: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -665.965981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.965981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.965981 (E_RNA) where: Base-Base interactions energy: -474.734 where: short stacking energy: -209.067 Base-Backbone interact. energy: -0.661 local terms energy: -190.570839 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -673.759969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.759969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.759969 (E_RNA) where: Base-Base interactions energy: -468.724 where: short stacking energy: -202.538 Base-Backbone interact. energy: -0.629 local terms energy: -204.406606 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -585.987441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.987441 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -184.549 Base-Backbone interact. energy: -1.097 local terms energy: -180.772202 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -486.348694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.348694 (E_RNA) where: Base-Base interactions energy: -318.220 where: short stacking energy: -148.421 Base-Backbone interact. energy: 0.975 local terms energy: -169.103787 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -29.651 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -533.260365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.260365 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -170.225 Base-Backbone interact. energy: -1.185 local terms energy: -181.896431 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -479.936670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.936670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.936670 (E_RNA) where: Base-Base interactions energy: -316.704 where: short stacking energy: -138.493 Base-Backbone interact. energy: -0.470 local terms energy: -162.763201 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -375.088349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.088349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.088349 (E_RNA) where: Base-Base interactions energy: -227.154 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.134 local terms energy: -147.800561 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -10.928 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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -342.685872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.685872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.685872 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -118.429 Base-Backbone interact. energy: 1.031 local terms energy: -137.264795 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -21.457 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: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -708.158964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.158964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.158964 (E_RNA) where: Base-Base interactions energy: -490.101 where: short stacking energy: -226.208 Base-Backbone interact. energy: -2.278 local terms energy: -215.779926 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -685.842342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.842342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.842342 (E_RNA) where: Base-Base interactions energy: -491.724 where: short stacking energy: -205.971 Base-Backbone interact. energy: -1.784 local terms energy: -192.334913 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -658.046980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.046980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.046980 (E_RNA) where: Base-Base interactions energy: -466.320 where: short stacking energy: -183.741 Base-Backbone interact. energy: -0.816 local terms energy: -190.910829 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -674.589581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.589581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.589581 (E_RNA) where: Base-Base interactions energy: -472.068 where: short stacking energy: -186.817 Base-Backbone interact. energy: -1.009 local terms energy: -201.512921 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -589.262992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.262992 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.739 local terms energy: -166.381481 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -551.068031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.068031 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -164.795 Base-Backbone interact. energy: -1.413 local terms energy: -173.526605 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -476.540836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.540836 (E_RNA) where: Base-Base interactions energy: -303.808 where: short stacking energy: -144.522 Base-Backbone interact. energy: -0.340 local terms energy: -172.392385 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -420.600880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.600880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.600880 (E_RNA) where: Base-Base interactions energy: -277.013 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.514 local terms energy: -143.073550 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -22.212 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: 129 Temperature: 1.300000 Total energy: -460.168087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.168087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.168087 (E_RNA) where: Base-Base interactions energy: -297.995 where: short stacking energy: -149.014 Base-Backbone interact. energy: -1.279 local terms energy: -160.893901 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -30.519 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -323.911951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.911951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.911951 (E_RNA) where: Base-Base interactions energy: -198.518 where: short stacking energy: -107.822 Base-Backbone interact. energy: -0.706 local terms energy: -124.688708 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -706.914567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.914567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.914567 (E_RNA) where: Base-Base interactions energy: -485.934 where: short stacking energy: -228.329 Base-Backbone interact. energy: -0.510 local terms energy: -220.470864 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -698.578882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.578882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.578882 (E_RNA) where: Base-Base interactions energy: -493.811 where: short stacking energy: -220.001 Base-Backbone interact. energy: -1.205 local terms energy: -203.563280 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -670.579756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.579756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.579756 (E_RNA) where: Base-Base interactions energy: -474.568 where: short stacking energy: -195.997 Base-Backbone interact. energy: -2.750 local terms energy: -193.262270 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -50.425 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: 130 Temperature: 1.050000 Total energy: -679.768666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.768666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.768666 (E_RNA) where: Base-Base interactions energy: -483.200 where: short stacking energy: -208.465 Base-Backbone interact. energy: -0.250 local terms energy: -196.319009 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -597.583426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.583426 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -178.936 Base-Backbone interact. energy: -1.689 local terms energy: -192.656253 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -544.896181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.896181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.896181 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.802 local terms energy: -176.060016 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -47.657 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -496.084506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.084506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.084506 (E_RNA) where: Base-Base interactions energy: -329.394 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.842 local terms energy: -165.848493 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -445.474057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.474057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.474057 (E_RNA) where: Base-Base interactions energy: -283.769 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.729 local terms energy: -160.976667 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -457.597783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.597783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.597783 (E_RNA) where: Base-Base interactions energy: -315.054 where: short stacking energy: -136.426 Base-Backbone interact. energy: -1.467 local terms energy: -141.076263 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -27.945 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -310.502569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.502569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.502569 (E_RNA) where: Base-Base interactions energy: -179.730 where: short stacking energy: -76.371 Base-Backbone interact. energy: 4.393 local terms energy: -135.166048 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -8.992 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -709.750734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.750734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.750734 (E_RNA) where: Base-Base interactions energy: -499.130 where: short stacking energy: -217.264 Base-Backbone interact. energy: -0.868 local terms energy: -209.752547 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -674.137184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.137184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.137184 (E_RNA) where: Base-Base interactions energy: -465.710 where: short stacking energy: -217.682 Base-Backbone interact. energy: -0.029 local terms energy: -208.397280 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -672.715513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.715513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.715513 (E_RNA) where: Base-Base interactions energy: -465.668 where: short stacking energy: -197.485 Base-Backbone interact. energy: -2.637 local terms energy: -204.410778 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -679.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.736635 (E_RNA) where: Base-Base interactions energy: -476.093 where: short stacking energy: -201.693 Base-Backbone interact. energy: 1.119 local terms energy: -204.762597 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -602.942006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.942006 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -177.173 Base-Backbone interact. energy: -0.978 local terms energy: -180.968049 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -45.241 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -510.558823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.558823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.558823 (E_RNA) where: Base-Base interactions energy: -326.022 where: short stacking energy: -143.955 Base-Backbone interact. energy: -2.792 local terms energy: -181.745346 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -474.587027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.587027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.587027 (E_RNA) where: Base-Base interactions energy: -319.534 where: short stacking energy: -143.176 Base-Backbone interact. energy: -1.168 local terms energy: -153.884547 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -477.142982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.142982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.142982 (E_RNA) where: Base-Base interactions energy: -323.630 where: short stacking energy: -129.334 Base-Backbone interact. energy: -1.911 local terms energy: -151.602418 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -27.605 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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -437.500389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.500389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.500389 (E_RNA) where: Base-Base interactions energy: -301.258 where: short stacking energy: -118.572 Base-Backbone interact. energy: 1.889 local terms energy: -138.130618 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -315.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.840460 (E_RNA) where: Base-Base interactions energy: -179.177 where: short stacking energy: -93.745 Base-Backbone interact. energy: 1.664 local terms energy: -138.327319 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -724.266451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.266451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.266451 (E_RNA) where: Base-Base interactions energy: -501.699 where: short stacking energy: -224.700 Base-Backbone interact. energy: -0.820 local terms energy: -221.747444 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -696.757630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.757630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.757630 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -223.216 Base-Backbone interact. energy: -1.696 local terms energy: -224.061784 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -691.117682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.117682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.117682 (E_RNA) where: Base-Base interactions energy: -475.021 where: short stacking energy: -198.545 Base-Backbone interact. energy: 1.363 local terms energy: -217.459432 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -646.708554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.708554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.708554 (E_RNA) where: Base-Base interactions energy: -454.344 where: short stacking energy: -178.831 Base-Backbone interact. energy: -2.823 local terms energy: -189.541160 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -583.591707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591707 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -163.764 Base-Backbone interact. energy: -2.071 local terms energy: -181.547567 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -501.615802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.615802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.615802 (E_RNA) where: Base-Base interactions energy: -345.964 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.215 local terms energy: -155.437226 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -33.901 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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -535.398746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.398746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.398746 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -169.729 Base-Backbone interact. energy: -1.204 local terms energy: -158.116741 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -36.293 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -467.420975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.420975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.420975 (E_RNA) where: Base-Base interactions energy: -303.296 where: short stacking energy: -131.179 Base-Backbone interact. energy: -1.721 local terms energy: -162.403935 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -25.038 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -449.570442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.570442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.570442 (E_RNA) where: Base-Base interactions energy: -298.998 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.145 local terms energy: -150.427795 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -32.966 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -310.884134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.884134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.884134 (E_RNA) where: Base-Base interactions energy: -180.528 where: short stacking energy: -94.222 Base-Backbone interact. energy: -1.604 local terms energy: -128.752932 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -23.004 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -716.515220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.515220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.515220 (E_RNA) where: Base-Base interactions energy: -490.062 where: short stacking energy: -219.408 Base-Backbone interact. energy: -0.536 local terms energy: -225.917018 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -690.831795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.831795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.831795 (E_RNA) where: Base-Base interactions energy: -478.626 where: short stacking energy: -214.304 Base-Backbone interact. energy: -1.790 local terms energy: -210.415735 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -64.051 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: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -682.001195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.001195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.001195 (E_RNA) where: Base-Base interactions energy: -476.655 where: short stacking energy: -205.421 Base-Backbone interact. energy: 0.994 local terms energy: -206.339764 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -58.512 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -633.924100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.924100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.924100 (E_RNA) where: Base-Base interactions energy: -451.504 where: short stacking energy: -184.101 Base-Backbone interact. energy: -0.942 local terms energy: -181.478354 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -594.051058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.051058 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -172.728 Base-Backbone interact. energy: -1.350 local terms energy: -187.198149 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -538.349758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349758 (E_RNA) where: Base-Base interactions energy: -356.809 where: short stacking energy: -160.824 Base-Backbone interact. energy: -1.067 local terms energy: -180.474520 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -475.822157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.822157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.822157 (E_RNA) where: Base-Base interactions energy: -321.300 where: short stacking energy: -134.649 Base-Backbone interact. energy: -1.651 local terms energy: -152.871143 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -436.705942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.705942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.705942 (E_RNA) where: Base-Base interactions energy: -284.548 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.406 local terms energy: -151.751739 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -442.099497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.099497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.099497 (E_RNA) where: Base-Base interactions energy: -279.523 where: short stacking energy: -131.884 Base-Backbone interact. energy: -1.645 local terms energy: -160.931808 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -24.991 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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -295.654439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.654439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.654439 (E_RNA) where: Base-Base interactions energy: -154.989 where: short stacking energy: -87.145 Base-Backbone interact. energy: 2.829 local terms energy: -143.493943 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -713.119290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.119290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.119290 (E_RNA) where: Base-Base interactions energy: -490.133 where: short stacking energy: -216.274 Base-Backbone interact. energy: -1.142 local terms energy: -221.844616 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -686.440364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.440364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.440364 (E_RNA) where: Base-Base interactions energy: -473.657 where: short stacking energy: -209.749 Base-Backbone interact. energy: 0.564 local terms energy: -213.347670 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -652.629735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.629735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.629735 (E_RNA) where: Base-Base interactions energy: -454.669 where: short stacking energy: -187.959 Base-Backbone interact. energy: -1.243 local terms energy: -196.718184 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -680.743428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.743428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.743428 (E_RNA) where: Base-Base interactions energy: -479.943 where: short stacking energy: -198.598 Base-Backbone interact. energy: -0.569 local terms energy: -200.231720 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -57.380 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -573.349838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.349838 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.496 local terms energy: -186.998227 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -591.772706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772706 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -163.705 Base-Backbone interact. energy: 0.004 local terms energy: -179.697380 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -42.678 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -494.651942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.651942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.651942 (E_RNA) where: Base-Base interactions energy: -319.149 where: short stacking energy: -137.978 Base-Backbone interact. energy: 0.712 local terms energy: -176.214835 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -444.875639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.875639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.875639 (E_RNA) where: Base-Base interactions energy: -284.373 where: short stacking energy: -121.462 Base-Backbone interact. energy: -1.215 local terms energy: -159.287940 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -438.798537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.798537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.798537 (E_RNA) where: Base-Base interactions energy: -296.979 where: short stacking energy: -115.754 Base-Backbone interact. energy: -1.511 local terms energy: -140.308557 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -302.450668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.450668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.450668 (E_RNA) where: Base-Base interactions energy: -190.506 where: short stacking energy: -110.982 Base-Backbone interact. energy: 3.038 local terms energy: -114.982556 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -0.200 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -718.821199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.821199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.821199 (E_RNA) where: Base-Base interactions energy: -490.951 where: short stacking energy: -217.092 Base-Backbone interact. energy: -1.067 local terms energy: -226.803458 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -37.536 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -694.315707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.315707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.315707 (E_RNA) where: Base-Base interactions energy: -476.440 where: short stacking energy: -220.548 Base-Backbone interact. energy: -1.462 local terms energy: -216.413927 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -60.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -673.123404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.123404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.123404 (E_RNA) where: Base-Base interactions energy: -462.787 where: short stacking energy: -193.324 Base-Backbone interact. energy: -0.384 local terms energy: -209.952409 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -656.908209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.908209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.908209 (E_RNA) where: Base-Base interactions energy: -456.162 where: short stacking energy: -202.824 Base-Backbone interact. energy: 0.049 local terms energy: -200.794918 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -60.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -569.535976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535976 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -171.580 Base-Backbone interact. energy: -1.325 local terms energy: -192.131860 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -46.241 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: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -499.500000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.500000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.500000 (E_RNA) where: Base-Base interactions energy: -328.007 where: short stacking energy: -145.198 Base-Backbone interact. energy: 0.324 local terms energy: -171.817028 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -571.912756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.912756 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -174.743 Base-Backbone interact. energy: -0.151 local terms energy: -169.142507 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -483.171303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.171303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.171303 (E_RNA) where: Base-Base interactions energy: -319.073 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.605 local terms energy: -163.493306 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -452.889071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.889071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.889071 (E_RNA) where: Base-Base interactions energy: -300.314 where: short stacking energy: -133.351 Base-Backbone interact. energy: -1.544 local terms energy: -151.030255 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -304.370861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.370861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.370861 (E_RNA) where: Base-Base interactions energy: -181.407 where: short stacking energy: -103.387 Base-Backbone interact. energy: 1.167 local terms energy: -124.130787 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -722.785912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.785912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.785912 (E_RNA) where: Base-Base interactions energy: -511.266 where: short stacking energy: -225.254 Base-Backbone interact. energy: -0.310 local terms energy: -211.210480 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -689.889082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.889082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.889082 (E_RNA) where: Base-Base interactions energy: -477.319 where: short stacking energy: -215.112 Base-Backbone interact. energy: -1.067 local terms energy: -211.502774 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -59.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -687.956163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.956163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.956163 (E_RNA) where: Base-Base interactions energy: -479.113 where: short stacking energy: -211.145 Base-Backbone interact. energy: -0.509 local terms energy: -208.334007 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -65.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -641.506134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.506134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.506134 (E_RNA) where: Base-Base interactions energy: -449.179 where: short stacking energy: -186.226 Base-Backbone interact. energy: -0.397 local terms energy: -191.930261 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -54.032 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: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -581.928342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.928342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928342 (E_RNA) where: Base-Base interactions energy: -395.203 where: short stacking energy: -176.464 Base-Backbone interact. energy: -1.951 local terms energy: -184.774446 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -535.925928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925928 (E_RNA) where: Base-Base interactions energy: -361.192 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.213 local terms energy: -174.520389 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -501.228789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.228789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.228789 (E_RNA) where: Base-Base interactions energy: -334.455 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.835 local terms energy: -165.939458 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -38.706 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -549.153822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.153822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.153822 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.765 local terms energy: -157.247091 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -37.761 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: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -445.501217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.501217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.501217 (E_RNA) where: Base-Base interactions energy: -305.493 where: short stacking energy: -135.950 Base-Backbone interact. energy: -1.603 local terms energy: -138.405597 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -347.190428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.190428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.190428 (E_RNA) where: Base-Base interactions energy: -195.829 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.289 local terms energy: -151.072316 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -712.975166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.975166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.975166 (E_RNA) where: Base-Base interactions energy: -491.972 where: short stacking energy: -220.587 Base-Backbone interact. energy: -0.877 local terms energy: -220.125977 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -59.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -695.953195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.953195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.953195 (E_RNA) where: Base-Base interactions energy: -484.839 where: short stacking energy: -219.509 Base-Backbone interact. energy: -0.348 local terms energy: -210.765950 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -691.592841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.592841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.592841 (E_RNA) where: Base-Base interactions energy: -467.692 where: short stacking energy: -219.307 Base-Backbone interact. energy: -0.411 local terms energy: -223.490488 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -65.177 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -641.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.202344 (E_RNA) where: Base-Base interactions energy: -450.736 where: short stacking energy: -183.747 Base-Backbone interact. energy: -2.929 local terms energy: -187.537640 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -43.491 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -542.781974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.781974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.781974 (E_RNA) where: Base-Base interactions energy: -373.110 where: short stacking energy: -148.404 Base-Backbone interact. energy: -1.101 local terms energy: -168.570892 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -35.752 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -512.183545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.183545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.183545 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.827 local terms energy: -164.454038 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -17.965 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: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -472.377190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.377190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.377190 (E_RNA) where: Base-Base interactions energy: -311.001 where: short stacking energy: -136.521 Base-Backbone interact. energy: -1.407 local terms energy: -159.969343 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -25.890 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -526.766239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.766239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.766239 (E_RNA) where: Base-Base interactions energy: -355.452 where: short stacking energy: -148.316 Base-Backbone interact. energy: 0.462 local terms energy: -171.776129 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -451.056854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.056854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.056854 (E_RNA) where: Base-Base interactions energy: -303.170 where: short stacking energy: -136.834 Base-Backbone interact. energy: 1.834 local terms energy: -149.721174 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -303.738837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.738837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.738837 (E_RNA) where: Base-Base interactions energy: -188.143 where: short stacking energy: -95.257 Base-Backbone interact. energy: 0.896 local terms energy: -116.492056 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -715.424034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.424034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.424034 (E_RNA) where: Base-Base interactions energy: -490.341 where: short stacking energy: -222.185 Base-Backbone interact. energy: -0.561 local terms energy: -224.521860 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -62.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -695.638555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.638555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.638555 (E_RNA) where: Base-Base interactions energy: -484.342 where: short stacking energy: -217.676 Base-Backbone interact. energy: -0.594 local terms energy: -210.702297 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -687.650070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.650070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.650070 (E_RNA) where: Base-Base interactions energy: -467.994 where: short stacking energy: -207.909 Base-Backbone interact. energy: -0.892 local terms energy: -218.764685 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -654.179366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.179366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.179366 (E_RNA) where: Base-Base interactions energy: -452.981 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.299 local terms energy: -200.899281 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -49.094 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: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -555.201993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.201993 (E_RNA) where: Base-Base interactions energy: -376.601 where: short stacking energy: -178.408 Base-Backbone interact. energy: -1.154 local terms energy: -177.447416 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -529.138927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.138927 (E_RNA) where: Base-Base interactions energy: -357.121 where: short stacking energy: -157.436 Base-Backbone interact. energy: 0.396 local terms energy: -172.413931 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -21.363 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -492.142538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.142538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142538 (E_RNA) where: Base-Base interactions energy: -329.505 where: short stacking energy: -157.678 Base-Backbone interact. energy: -1.178 local terms energy: -161.460454 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -486.507134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.507134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.507134 (E_RNA) where: Base-Base interactions energy: -339.005 where: short stacking energy: -145.145 Base-Backbone interact. energy: -0.545 local terms energy: -146.957459 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -439.899809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.899809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.899809 (E_RNA) where: Base-Base interactions energy: -302.060 where: short stacking energy: -130.185 Base-Backbone interact. energy: -1.654 local terms energy: -136.186315 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -22.179 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -312.642134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.642134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.642134 (E_RNA) where: Base-Base interactions energy: -178.310 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.782 local terms energy: -133.550028 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -14.844 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: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -711.696709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.696709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.696709 (E_RNA) where: Base-Base interactions energy: -481.958 where: short stacking energy: -222.810 Base-Backbone interact. energy: -0.214 local terms energy: -229.523950 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -61.621 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -702.755301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.755301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.755301 (E_RNA) where: Base-Base interactions energy: -483.822 where: short stacking energy: -209.341 Base-Backbone interact. energy: -0.943 local terms energy: -217.990936 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -59.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -663.944901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.944901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.944901 (E_RNA) where: Base-Base interactions energy: -464.249 where: short stacking energy: -211.266 Base-Backbone interact. energy: -1.489 local terms energy: -198.206576 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -642.744256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.744256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.744256 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -185.577 Base-Backbone interact. energy: 2.289 local terms energy: -199.398945 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -56.426 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -571.454196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.454196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454196 (E_RNA) where: Base-Base interactions energy: -379.698 where: short stacking energy: -170.006 Base-Backbone interact. energy: -2.419 local terms energy: -189.337011 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -29.759 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: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -546.528755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.528755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528755 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -158.356 Base-Backbone interact. energy: -3.128 local terms energy: -181.628447 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -483.586119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.586119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.586119 (E_RNA) where: Base-Base interactions energy: -333.425 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.043 local terms energy: -150.117717 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -32.144 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -433.712223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.712223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.712223 (E_RNA) where: Base-Base interactions energy: -283.391 where: short stacking energy: -133.504 Base-Backbone interact. energy: 7.651 local terms energy: -157.971559 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -450.624526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.624526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.624526 (E_RNA) where: Base-Base interactions energy: -291.985 where: short stacking energy: -138.644 Base-Backbone interact. energy: -0.322 local terms energy: -158.317697 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -28.659 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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -321.308167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.308167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.308167 (E_RNA) where: Base-Base interactions energy: -188.786 where: short stacking energy: -99.800 Base-Backbone interact. energy: -0.747 local terms energy: -131.775030 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -714.679823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.679823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.679823 (E_RNA) where: Base-Base interactions energy: -503.539 where: short stacking energy: -222.463 Base-Backbone interact. energy: -0.199 local terms energy: -210.941766 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -47.422 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -61.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -707.134750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.134750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.134750 (E_RNA) where: Base-Base interactions energy: -485.654 where: short stacking energy: -225.725 Base-Backbone interact. energy: -0.682 local terms energy: -220.798651 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -64.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -667.705924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.705924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.705924 (E_RNA) where: Base-Base interactions energy: -453.944 where: short stacking energy: -195.132 Base-Backbone interact. energy: -0.556 local terms energy: -213.206056 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -56.917 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -641.010242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.010242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.010242 (E_RNA) where: Base-Base interactions energy: -455.933 where: short stacking energy: -194.792 Base-Backbone interact. energy: 1.367 local terms energy: -186.444700 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -540.667487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.667487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.667487 (E_RNA) where: Base-Base interactions energy: -356.862 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.527 local terms energy: -183.278329 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -42.378 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -527.438664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.438664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.438664 (E_RNA) where: Base-Base interactions energy: -333.700 where: short stacking energy: -160.552 Base-Backbone interact. energy: -1.543 local terms energy: -192.195053 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -46.428 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: 140 Temperature: 1.200000 Total energy: -490.177418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.177418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.177418 (E_RNA) where: Base-Base interactions energy: -334.645 where: short stacking energy: -149.547 Base-Backbone interact. energy: -1.627 local terms energy: -153.905627 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -468.725251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.725251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.725251 (E_RNA) where: Base-Base interactions energy: -299.437 where: short stacking energy: -144.092 Base-Backbone interact. energy: -1.127 local terms energy: -168.161615 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -450.327585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.327585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.327585 (E_RNA) where: Base-Base interactions energy: -310.942 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.052 local terms energy: -139.334545 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -304.314929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.314929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.314929 (E_RNA) where: Base-Base interactions energy: -170.879 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.800 local terms energy: -132.635893 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -10.231 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: 141 Temperature: 0.900000 Total energy: -708.035432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.035432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.035432 (E_RNA) where: Base-Base interactions energy: -494.882 where: short stacking energy: -216.650 Base-Backbone interact. energy: -0.398 local terms energy: -212.754985 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -64.151 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: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -691.342540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.342540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.342540 (E_RNA) where: Base-Base interactions energy: -477.755 where: short stacking energy: -204.313 Base-Backbone interact. energy: -0.194 local terms energy: -213.393334 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -61.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -649.653708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.653708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.653708 (E_RNA) where: Base-Base interactions energy: -448.930 where: short stacking energy: -192.671 Base-Backbone interact. energy: -1.197 local terms energy: -199.526329 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -47.348 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -648.453178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.453178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.453178 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -182.588 Base-Backbone interact. energy: -0.888 local terms energy: -197.251339 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -49.796 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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -556.322243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322243 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -182.815 Base-Backbone interact. energy: -1.189 local terms energy: -186.619965 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -509.911687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.911687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.911687 (E_RNA) where: Base-Base interactions energy: -360.066 where: short stacking energy: -135.333 Base-Backbone interact. energy: -1.240 local terms energy: -148.605408 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -494.334290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.334290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334290 (E_RNA) where: Base-Base interactions energy: -327.712 where: short stacking energy: -135.527 Base-Backbone interact. energy: -0.510 local terms energy: -166.112145 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -28.900 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: 141 Temperature: 1.250000 Total energy: -490.465934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.465934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.465934 (E_RNA) where: Base-Base interactions energy: -332.367 where: short stacking energy: -142.035 Base-Backbone interact. energy: -1.275 local terms energy: -156.823329 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -36.551 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: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -462.952809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.952809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.952809 (E_RNA) where: Base-Base interactions energy: -305.934 where: short stacking energy: -132.233 Base-Backbone interact. energy: -0.667 local terms energy: -156.351165 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -313.730355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.730355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.730355 (E_RNA) where: Base-Base interactions energy: -182.792 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.529 local terms energy: -130.408976 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -703.231766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.231766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.231766 (E_RNA) where: Base-Base interactions energy: -487.023 where: short stacking energy: -218.001 Base-Backbone interact. energy: -0.502 local terms energy: -215.707170 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -706.908315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.908315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.908315 (E_RNA) where: Base-Base interactions energy: -497.048 where: short stacking energy: -223.371 Base-Backbone interact. energy: -0.357 local terms energy: -209.503739 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -678.660578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.660578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.660578 (E_RNA) where: Base-Base interactions energy: -475.683 where: short stacking energy: -201.518 Base-Backbone interact. energy: -1.027 local terms energy: -201.949773 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -51.152 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: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -635.289766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.289766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.289766 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -190.565 Base-Backbone interact. energy: -0.098 local terms energy: -192.501603 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -52.420 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: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -557.628519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.628519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.628519 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -188.891 Base-Backbone interact. energy: -1.282 local terms energy: -181.517547 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -22.608 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -514.815691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.815691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.815691 (E_RNA) where: Base-Base interactions energy: -342.309 where: short stacking energy: -141.143 Base-Backbone interact. energy: -1.288 local terms energy: -171.218682 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -24.906 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -503.737217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.737217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.737217 (E_RNA) where: Base-Base interactions energy: -339.952 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.127 local terms energy: -163.657669 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -32.869 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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -485.085790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.085790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.085790 (E_RNA) where: Base-Base interactions energy: -311.594 where: short stacking energy: -145.257 Base-Backbone interact. energy: -0.388 local terms energy: -173.103853 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -448.999805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.999805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.999805 (E_RNA) where: Base-Base interactions energy: -284.284 where: short stacking energy: -122.813 Base-Backbone interact. energy: 4.854 local terms energy: -169.569715 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -23.821 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -318.284612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.284612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.284612 (E_RNA) where: Base-Base interactions energy: -194.041 where: short stacking energy: -86.702 Base-Backbone interact. energy: 0.075 local terms energy: -124.318261 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -713.719112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.719112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.719112 (E_RNA) where: Base-Base interactions energy: -497.960 where: short stacking energy: -213.447 Base-Backbone interact. energy: -0.352 local terms energy: -215.407276 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -57.938 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -684.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.802644 (E_RNA) where: Base-Base interactions energy: -492.287 where: short stacking energy: -201.906 Base-Backbone interact. energy: -2.515 local terms energy: -190.000420 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -690.274332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.274332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.274332 (E_RNA) where: Base-Base interactions energy: -476.152 where: short stacking energy: -210.944 Base-Backbone interact. energy: -1.263 local terms energy: -212.858675 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -631.746727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.746727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.746727 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -181.910 Base-Backbone interact. energy: -0.298 local terms energy: -198.072002 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.073 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -563.172245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.172245 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.254 local terms energy: -182.887392 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -563.110308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.110308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.110308 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -165.116 Base-Backbone interact. energy: -1.021 local terms energy: -162.773441 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.939 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: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -487.379144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.379144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.379144 (E_RNA) where: Base-Base interactions energy: -319.002 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.977 local terms energy: -167.400072 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -36.823 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -453.253646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.253646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.253646 (E_RNA) where: Base-Base interactions energy: -312.498 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.969 local terms energy: -139.787326 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -426.215780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.215780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.215780 (E_RNA) where: Base-Base interactions energy: -281.255 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.583 local terms energy: -144.377599 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -19.036 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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -323.102782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.102782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102782 (E_RNA) where: Base-Base interactions energy: -190.062 where: short stacking energy: -86.440 Base-Backbone interact. energy: -2.606 local terms energy: -130.434094 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -718.670636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.670636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.670636 (E_RNA) where: Base-Base interactions energy: -501.578 where: short stacking energy: -215.109 Base-Backbone interact. energy: -1.097 local terms energy: -215.995250 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -700.166465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.166465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.166465 (E_RNA) where: Base-Base interactions energy: -487.735 where: short stacking energy: -206.421 Base-Backbone interact. energy: -1.914 local terms energy: -210.517518 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -57.051 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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -689.403924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.403924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.403924 (E_RNA) where: Base-Base interactions energy: -480.567 where: short stacking energy: -214.980 Base-Backbone interact. energy: 1.533 local terms energy: -210.369645 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -628.720159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.720159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.720159 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -191.272 Base-Backbone interact. energy: -0.554 local terms energy: -196.586078 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -600.751813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751813 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -184.946 Base-Backbone interact. energy: -2.226 local terms energy: -183.638979 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -533.969663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.969663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.969663 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -174.170 Base-Backbone interact. energy: -1.222 local terms energy: -170.789313 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -476.070220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.070220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.070220 (E_RNA) where: Base-Base interactions energy: -310.437 where: short stacking energy: -136.354 Base-Backbone interact. energy: 0.556 local terms energy: -166.189591 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -31.054 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: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -444.832677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.832677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.832677 (E_RNA) where: Base-Base interactions energy: -300.179 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.556 local terms energy: -144.096776 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -435.351174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.351174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.351174 (E_RNA) where: Base-Base interactions energy: -285.824 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.369 local terms energy: -149.158069 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -306.681134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.681134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.681134 (E_RNA) where: Base-Base interactions energy: -177.441 where: short stacking energy: -91.108 Base-Backbone interact. energy: -1.787 local terms energy: -127.453680 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -714.527494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.527494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.527494 (E_RNA) where: Base-Base interactions energy: -504.373 where: short stacking energy: -220.941 Base-Backbone interact. energy: -0.646 local terms energy: -209.507963 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -711.797924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.797924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.797924 (E_RNA) where: Base-Base interactions energy: -487.138 where: short stacking energy: -213.923 Base-Backbone interact. energy: -2.311 local terms energy: -222.349164 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -672.283016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.283016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.283016 (E_RNA) where: Base-Base interactions energy: -471.403 where: short stacking energy: -197.237 Base-Backbone interact. energy: -2.049 local terms energy: -198.830395 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -641.039625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.039625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.039625 (E_RNA) where: Base-Base interactions energy: -444.112 where: short stacking energy: -191.409 Base-Backbone interact. energy: -1.077 local terms energy: -195.850469 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -27.833 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -619.443876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.443876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.443876 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -190.361 Base-Backbone interact. energy: -0.889 local terms energy: -178.202179 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -521.866801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.866801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866801 (E_RNA) where: Base-Base interactions energy: -342.339 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.606 local terms energy: -178.922069 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -474.942811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.942811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.942811 (E_RNA) where: Base-Base interactions energy: -293.511 where: short stacking energy: -132.078 Base-Backbone interact. energy: -0.600 local terms energy: -180.832464 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -32.758 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -457.157314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.157314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.157314 (E_RNA) where: Base-Base interactions energy: -301.384 where: short stacking energy: -133.963 Base-Backbone interact. energy: -2.035 local terms energy: -153.738637 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -445.597721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.597721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.597721 (E_RNA) where: Base-Base interactions energy: -294.020 where: short stacking energy: -130.918 Base-Backbone interact. energy: -2.305 local terms energy: -149.272355 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -22.848 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -310.778969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.778969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.778969 (E_RNA) where: Base-Base interactions energy: -173.564 where: short stacking energy: -93.718 Base-Backbone interact. energy: -1.299 local terms energy: -135.916286 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -13.304 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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -706.444420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.444420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.444420 (E_RNA) where: Base-Base interactions energy: -497.693 where: short stacking energy: -207.243 Base-Backbone interact. energy: -0.620 local terms energy: -208.131439 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -28.733 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -708.638732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.638732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.638732 (E_RNA) where: Base-Base interactions energy: -504.277 where: short stacking energy: -218.680 Base-Backbone interact. energy: 0.236 local terms energy: -204.597214 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -53.675 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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -648.208304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.208304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.208304 (E_RNA) where: Base-Base interactions energy: -453.341 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.833 local terms energy: -194.034750 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -51.676 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: 146 Temperature: 1.050000 Total energy: -659.956037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.956037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.956037 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -199.941 Base-Backbone interact. energy: -0.009 local terms energy: -212.013176 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -58.579 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -549.242205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242205 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -160.003 Base-Backbone interact. energy: -1.103 local terms energy: -177.745112 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.087 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: 146 Temperature: 1.150000 Total energy: -578.828943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.828943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828943 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -163.943 Base-Backbone interact. energy: -3.773 local terms energy: -171.842195 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -502.875267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.875267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875267 (E_RNA) where: Base-Base interactions energy: -334.636 where: short stacking energy: -148.680 Base-Backbone interact. energy: 1.137 local terms energy: -169.376418 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -467.441758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.441758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.441758 (E_RNA) where: Base-Base interactions energy: -293.555 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.531 local terms energy: -173.355504 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -34.191 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -474.000098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.000098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.000098 (E_RNA) where: Base-Base interactions energy: -316.937 where: short stacking energy: -139.046 Base-Backbone interact. energy: -1.813 local terms energy: -155.250502 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -28.421 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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -290.053542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.053542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.053542 (E_RNA) where: Base-Base interactions energy: -163.276 where: short stacking energy: -87.908 Base-Backbone interact. energy: 0.325 local terms energy: -127.103078 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -8.152 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -718.816213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.816213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.816213 (E_RNA) where: Base-Base interactions energy: -505.008 where: short stacking energy: -203.105 Base-Backbone interact. energy: 0.901 local terms energy: -214.709306 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -701.392082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.392082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.392082 (E_RNA) where: Base-Base interactions energy: -486.803 where: short stacking energy: -211.992 Base-Backbone interact. energy: -0.642 local terms energy: -213.947249 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -663.020597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.020597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.020597 (E_RNA) where: Base-Base interactions energy: -459.570 where: short stacking energy: -198.040 Base-Backbone interact. energy: -2.170 local terms energy: -201.280881 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -51.940 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: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -653.682999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.682999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.682999 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -200.799 Base-Backbone interact. energy: -0.187 local terms energy: -218.856496 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -60.590 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -579.955779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955779 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -171.569 Base-Backbone interact. energy: -0.595 local terms energy: -187.324114 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -604.318528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.318528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.318528 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -177.929 Base-Backbone interact. energy: -1.830 local terms energy: -171.365275 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -18.155 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: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -522.663896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.663896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.663896 (E_RNA) where: Base-Base interactions energy: -346.286 where: short stacking energy: -159.564 Base-Backbone interact. energy: 0.619 local terms energy: -176.997071 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -39.915 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -432.518891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.518891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.518891 (E_RNA) where: Base-Base interactions energy: -274.119 where: short stacking energy: -121.427 Base-Backbone interact. energy: -0.561 local terms energy: -157.839164 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -24.680 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -430.466454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.466454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.466454 (E_RNA) where: Base-Base interactions energy: -283.217 where: short stacking energy: -118.165 Base-Backbone interact. energy: 3.713 local terms energy: -150.961834 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -294.667741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.667741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.667741 (E_RNA) where: Base-Base interactions energy: -170.981 where: short stacking energy: -85.866 Base-Backbone interact. energy: 0.387 local terms energy: -124.073773 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -729.291129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.291129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.291129 (E_RNA) where: Base-Base interactions energy: -510.406 where: short stacking energy: -217.936 Base-Backbone interact. energy: -1.268 local terms energy: -217.616969 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -64.605 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: 148 Temperature: 0.950000 Total energy: -708.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.832927 (E_RNA) where: Base-Base interactions energy: -501.707 where: short stacking energy: -216.680 Base-Backbone interact. energy: -0.475 local terms energy: -206.651146 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -680.261848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.261848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.261848 (E_RNA) where: Base-Base interactions energy: -468.158 where: short stacking energy: -205.943 Base-Backbone interact. energy: -0.685 local terms energy: -211.418459 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -64.061 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -644.906549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.906549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.906549 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -168.342 Base-Backbone interact. energy: -2.793 local terms energy: -190.108229 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -608.848541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848541 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -190.284 Base-Backbone interact. energy: -1.933 local terms energy: -182.969019 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -592.468459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468459 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -171.070 Base-Backbone interact. energy: 0.996 local terms energy: -191.797737 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -46.322 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -463.110341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.110341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.110341 (E_RNA) where: Base-Base interactions energy: -315.319 where: short stacking energy: -140.730 Base-Backbone interact. energy: -1.021 local terms energy: -146.770258 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -419.439844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.439844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.439844 (E_RNA) where: Base-Base interactions energy: -274.109 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.818 local terms energy: -144.513033 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -21.018 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -462.143813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.143813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.143813 (E_RNA) where: Base-Base interactions energy: -300.516 where: short stacking energy: -138.288 Base-Backbone interact. energy: -1.099 local terms energy: -160.529003 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -301.346624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.346624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.346624 (E_RNA) where: Base-Base interactions energy: -172.508 where: short stacking energy: -95.206 Base-Backbone interact. energy: -0.505 local terms energy: -128.333297 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -709.075512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.075512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.075512 (E_RNA) where: Base-Base interactions energy: -495.458 where: short stacking energy: -219.221 Base-Backbone interact. energy: -2.006 local terms energy: -211.611056 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -63.151 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: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -687.125764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.125764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.125764 (E_RNA) where: Base-Base interactions energy: -481.187 where: short stacking energy: -202.481 Base-Backbone interact. energy: -0.439 local terms energy: -205.499528 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -687.405368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.405368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.405368 (E_RNA) where: Base-Base interactions energy: -475.338 where: short stacking energy: -197.275 Base-Backbone interact. energy: -0.619 local terms energy: -211.449093 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -54.804 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -662.213412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.213412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.213412 (E_RNA) where: Base-Base interactions energy: -463.402 where: short stacking energy: -185.883 Base-Backbone interact. energy: -1.763 local terms energy: -197.047935 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -595.199308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199308 (E_RNA) where: Base-Base interactions energy: -400.406 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.607 local terms energy: -194.187202 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -41.055 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -577.522968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522968 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -183.472 Base-Backbone interact. energy: -1.278 local terms energy: -170.760984 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -491.177350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.177350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.177350 (E_RNA) where: Base-Base interactions energy: -314.114 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.834 local terms energy: -176.229749 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -444.276267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.276267 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -130.747 Base-Backbone interact. energy: 0.986 local terms energy: -142.718830 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -23.890 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -416.097799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.097799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.097799 (E_RNA) where: Base-Base interactions energy: -289.890 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.672 local terms energy: -125.535727 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -275.198666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.198666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.198666 (E_RNA) where: Base-Base interactions energy: -163.944 where: short stacking energy: -93.477 Base-Backbone interact. energy: -0.524 local terms energy: -110.730298 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -706.801442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.801442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.801442 (E_RNA) where: Base-Base interactions energy: -473.492 where: short stacking energy: -214.868 Base-Backbone interact. energy: -1.511 local terms energy: -231.798830 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -672.426940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.426940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.426940 (E_RNA) where: Base-Base interactions energy: -474.320 where: short stacking energy: -215.582 Base-Backbone interact. energy: -0.486 local terms energy: -197.620910 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -56.420 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -687.954889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.954889 (E_RNA) where: Base-Base interactions energy: -480.824 where: short stacking energy: -198.701 Base-Backbone interact. energy: -0.356 local terms energy: -206.775494 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -53.580 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -633.611323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.611323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.611323 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -179.662 Base-Backbone interact. energy: -1.599 local terms energy: -184.078637 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -43.025 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -577.229726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.229726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229726 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -165.949 Base-Backbone interact. energy: -2.156 local terms energy: -177.154426 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -41.715 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: 150 Temperature: 1.150000 Total energy: -565.404552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404552 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -159.281 Base-Backbone interact. energy: -1.392 local terms energy: -178.025453 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -479.842417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.842417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.842417 (E_RNA) where: Base-Base interactions energy: -321.325 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.485 local terms energy: -158.031968 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -31.808 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: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -457.123641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.123641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.123641 (E_RNA) where: Base-Base interactions energy: -302.861 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.819 local terms energy: -153.444365 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -425.852550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.852550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.852550 (E_RNA) where: Base-Base interactions energy: -283.713 where: short stacking energy: -113.628 Base-Backbone interact. energy: -1.255 local terms energy: -140.885017 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -300.720668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.720668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.720668 (E_RNA) where: Base-Base interactions energy: -177.215 where: short stacking energy: -85.107 Base-Backbone interact. energy: 3.633 local terms energy: -127.139327 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -698.898005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.898005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.898005 (E_RNA) where: Base-Base interactions energy: -476.485 where: short stacking energy: -211.285 Base-Backbone interact. energy: -1.913 local terms energy: -220.500115 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -704.179263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.179263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.179263 (E_RNA) where: Base-Base interactions energy: -499.957 where: short stacking energy: -202.341 Base-Backbone interact. energy: -0.806 local terms energy: -203.415468 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -684.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.422403 (E_RNA) where: Base-Base interactions energy: -482.597 where: short stacking energy: -209.726 Base-Backbone interact. energy: -1.721 local terms energy: -200.105067 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -58.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -631.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.959659 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -177.917 Base-Backbone interact. energy: -0.228 local terms energy: -185.130417 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -572.398689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.398689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.398689 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -173.849 Base-Backbone interact. energy: 2.926 local terms energy: -177.168098 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -600.364326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364326 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -183.238 Base-Backbone interact. energy: -0.417 local terms energy: -180.125240 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -45.842 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: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -483.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.965213 (E_RNA) where: Base-Base interactions energy: -312.334 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.492 local terms energy: -171.139561 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -458.215335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.215335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.215335 (E_RNA) where: Base-Base interactions energy: -308.122 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.370 local terms energy: -149.723834 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -454.688672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.688672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.688672 (E_RNA) where: Base-Base interactions energy: -295.394 where: short stacking energy: -135.276 Base-Backbone interact. energy: -1.275 local terms energy: -158.019344 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -36.098 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -251.951550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.951550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.951550 (E_RNA) where: Base-Base interactions energy: -126.338 where: short stacking energy: -69.697 Base-Backbone interact. energy: -0.693 local terms energy: -124.920884 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -716.418818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.418818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.418818 (E_RNA) where: Base-Base interactions energy: -491.927 where: short stacking energy: -206.288 Base-Backbone interact. energy: -1.654 local terms energy: -222.838052 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -30.443 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: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -699.760508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.760508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.760508 (E_RNA) where: Base-Base interactions energy: -475.865 where: short stacking energy: -222.174 Base-Backbone interact. energy: -0.737 local terms energy: -223.158259 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -21.481 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -667.296387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.296387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.296387 (E_RNA) where: Base-Base interactions energy: -468.658 where: short stacking energy: -180.575 Base-Backbone interact. energy: -0.685 local terms energy: -197.953974 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.593 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -664.557819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.557819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.557819 (E_RNA) where: Base-Base interactions energy: -463.445 where: short stacking energy: -199.774 Base-Backbone interact. energy: -0.122 local terms energy: -200.991032 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -55.103 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: 152 Temperature: 1.100000 Total energy: -624.463746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.463746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.463746 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -184.975 Base-Backbone interact. energy: 2.763 local terms energy: -195.330025 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -559.603766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.603766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603766 (E_RNA) where: Base-Base interactions energy: -396.686 where: short stacking energy: -156.082 Base-Backbone interact. energy: -1.048 local terms energy: -161.870022 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -481.724866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.724866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.724866 (E_RNA) where: Base-Base interactions energy: -316.854 where: short stacking energy: -153.388 Base-Backbone interact. energy: 0.204 local terms energy: -165.075378 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -451.221135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.221135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.221135 (E_RNA) where: Base-Base interactions energy: -301.830 where: short stacking energy: -149.613 Base-Backbone interact. energy: -1.803 local terms energy: -147.588447 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -37.976 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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -449.874938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.874938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.874938 (E_RNA) where: Base-Base interactions energy: -307.323 where: short stacking energy: -140.454 Base-Backbone interact. energy: -1.201 local terms energy: -141.350576 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -303.838311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.838311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.838311 (E_RNA) where: Base-Base interactions energy: -177.616 where: short stacking energy: -86.920 Base-Backbone interact. energy: -0.964 local terms energy: -125.258115 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -709.697933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.697933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.697933 (E_RNA) where: Base-Base interactions energy: -490.997 where: short stacking energy: -200.345 Base-Backbone interact. energy: 0.452 local terms energy: -219.153171 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -668.584387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.584387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.584387 (E_RNA) where: Base-Base interactions energy: -475.066 where: short stacking energy: -199.678 Base-Backbone interact. energy: -0.982 local terms energy: -192.536737 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -51.981 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -682.734017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.734017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.734017 (E_RNA) where: Base-Base interactions energy: -464.845 where: short stacking energy: -211.886 Base-Backbone interact. energy: -1.035 local terms energy: -216.854344 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -653.129317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.129317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.129317 (E_RNA) where: Base-Base interactions energy: -455.588 where: short stacking energy: -193.667 Base-Backbone interact. energy: -0.917 local terms energy: -196.623646 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -56.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -642.602810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.602810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.602810 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -182.657 Base-Backbone interact. energy: -1.557 local terms energy: -193.545070 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -585.154661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154661 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -180.935 Base-Backbone interact. energy: -2.754 local terms energy: -180.230189 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -43.802 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: 153 Temperature: 1.200000 Total energy: -469.759879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.759879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.759879 (E_RNA) where: Base-Base interactions energy: -302.903 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.274 local terms energy: -166.583004 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -476.966680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.966680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.966680 (E_RNA) where: Base-Base interactions energy: -305.779 where: short stacking energy: -145.245 Base-Backbone interact. energy: 2.077 local terms energy: -173.264770 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -34.247 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: 153 Temperature: 1.300000 Total energy: -424.032838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.032838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.032838 (E_RNA) where: Base-Base interactions energy: -280.853 where: short stacking energy: -125.338 Base-Backbone interact. energy: -1.764 local terms energy: -141.416007 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -25.832 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: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -337.312481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.312481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.312481 (E_RNA) where: Base-Base interactions energy: -188.987 where: short stacking energy: -79.892 Base-Backbone interact. energy: -0.662 local terms energy: -147.663371 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -16.059 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -720.358771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.358771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.358771 (E_RNA) where: Base-Base interactions energy: -503.935 where: short stacking energy: -214.513 Base-Backbone interact. energy: -0.310 local terms energy: -216.114246 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -59.214 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -676.599597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.599597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.599597 (E_RNA) where: Base-Base interactions energy: -479.889 where: short stacking energy: -205.013 Base-Backbone interact. energy: -1.311 local terms energy: -195.399445 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -692.534168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.534168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.534168 (E_RNA) where: Base-Base interactions energy: -482.903 where: short stacking energy: -203.679 Base-Backbone interact. energy: 0.976 local terms energy: -210.606963 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -61.045 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -659.087100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.087100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.087100 (E_RNA) where: Base-Base interactions energy: -455.022 where: short stacking energy: -192.404 Base-Backbone interact. energy: -1.318 local terms energy: -202.746507 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -54.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -636.988051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.988051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.988051 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -177.357 Base-Backbone interact. energy: -0.513 local terms energy: -198.931956 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -595.881146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.881146 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -183.399 Base-Backbone interact. energy: -1.480 local terms energy: -176.358351 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -466.237836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.237836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.237836 (E_RNA) where: Base-Base interactions energy: -311.382 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.904 local terms energy: -153.951419 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -476.874717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.874717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874717 (E_RNA) where: Base-Base interactions energy: -314.991 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.299 local terms energy: -161.584439 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -33.148 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -421.978398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.978398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.978398 (E_RNA) where: Base-Base interactions energy: -272.643 where: short stacking energy: -115.880 Base-Backbone interact. energy: -0.950 local terms energy: -148.385542 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -23.163 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: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -299.971738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.971738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.971738 (E_RNA) where: Base-Base interactions energy: -177.657 where: short stacking energy: -88.863 Base-Backbone interact. energy: 1.203 local terms energy: -123.518144 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -715.394585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.394585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.394585 (E_RNA) where: Base-Base interactions energy: -501.571 where: short stacking energy: -214.055 Base-Backbone interact. energy: -1.349 local terms energy: -212.474629 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -59.955 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -693.812053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.812053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.812053 (E_RNA) where: Base-Base interactions energy: -475.558 where: short stacking energy: -217.177 Base-Backbone interact. energy: -0.769 local terms energy: -217.484867 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -646.249392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.249392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.249392 (E_RNA) where: Base-Base interactions energy: -447.984 where: short stacking energy: -174.439 Base-Backbone interact. energy: 1.395 local terms energy: -199.660458 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -661.879086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.879086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.879086 (E_RNA) where: Base-Base interactions energy: -455.285 where: short stacking energy: -194.455 Base-Backbone interact. energy: -0.454 local terms energy: -206.140197 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -25.934 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -621.962305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.962305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.962305 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -187.799 Base-Backbone interact. energy: -0.677 local terms energy: -194.322886 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -569.110670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.110670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110670 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -167.585 Base-Backbone interact. energy: -1.638 local terms energy: -166.986132 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -465.406732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.406732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.406732 (E_RNA) where: Base-Base interactions energy: -313.899 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.970 local terms energy: -150.537224 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -459.486335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.486335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.486335 (E_RNA) where: Base-Base interactions energy: -315.780 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.599 local terms energy: -143.107933 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -444.051775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.051775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.051775 (E_RNA) where: Base-Base interactions energy: -303.162 where: short stacking energy: -128.773 Base-Backbone interact. energy: -0.200 local terms energy: -140.690725 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -310.890247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.890247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.890247 (E_RNA) where: Base-Base interactions energy: -190.365 where: short stacking energy: -108.156 Base-Backbone interact. energy: -1.159 local terms energy: -119.366574 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -17.705 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -708.901446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.901446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.901446 (E_RNA) where: Base-Base interactions energy: -489.842 where: short stacking energy: -206.059 Base-Backbone interact. energy: -0.929 local terms energy: -218.131180 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -695.244628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.244628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.244628 (E_RNA) where: Base-Base interactions energy: -469.139 where: short stacking energy: -207.611 Base-Backbone interact. energy: -0.547 local terms energy: -225.558018 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -669.789615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.789615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.789615 (E_RNA) where: Base-Base interactions energy: -479.585 where: short stacking energy: -209.928 Base-Backbone interact. energy: 0.378 local terms energy: -190.582221 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -58.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -652.494195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.494195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.494195 (E_RNA) where: Base-Base interactions energy: -466.180 where: short stacking energy: -193.839 Base-Backbone interact. energy: -2.257 local terms energy: -184.057325 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -640.778224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.778224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.778224 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -203.674 Base-Backbone interact. energy: -0.722 local terms energy: -194.469899 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -58.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -559.595995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.595995 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.328 local terms energy: -171.304386 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -508.348255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.348255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.348255 (E_RNA) where: Base-Base interactions energy: -337.115 where: short stacking energy: -163.619 Base-Backbone interact. energy: 0.406 local terms energy: -171.639195 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -451.327682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.327682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.327682 (E_RNA) where: Base-Base interactions energy: -297.773 where: short stacking energy: -115.787 Base-Backbone interact. energy: 0.107 local terms energy: -153.661661 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -426.654044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.654044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.654044 (E_RNA) where: Base-Base interactions energy: -284.395 where: short stacking energy: -142.694 Base-Backbone interact. energy: 1.010 local terms energy: -143.269165 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -17.381 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -316.247166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.247166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.247166 (E_RNA) where: Base-Base interactions energy: -187.535 where: short stacking energy: -86.499 Base-Backbone interact. energy: -1.203 local terms energy: -127.510146 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -709.953432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.953432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.953432 (E_RNA) where: Base-Base interactions energy: -500.450 where: short stacking energy: -197.387 Base-Backbone interact. energy: -1.671 local terms energy: -207.833334 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -58.117 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: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -691.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.855103 (E_RNA) where: Base-Base interactions energy: -477.431 where: short stacking energy: -204.968 Base-Backbone interact. energy: -1.108 local terms energy: -213.316585 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -26.535 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -669.555998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.555998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.555998 (E_RNA) where: Base-Base interactions energy: -481.942 where: short stacking energy: -196.809 Base-Backbone interact. energy: -0.920 local terms energy: -186.694094 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -664.210939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.210939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.210939 (E_RNA) where: Base-Base interactions energy: -466.351 where: short stacking energy: -220.522 Base-Backbone interact. energy: -0.635 local terms energy: -197.224706 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -638.391153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.391153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.391153 (E_RNA) where: Base-Base interactions energy: -458.351 where: short stacking energy: -180.243 Base-Backbone interact. energy: -2.018 local terms energy: -178.022715 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -45.488 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: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -549.815715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.815715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815715 (E_RNA) where: Base-Base interactions energy: -382.698 where: short stacking energy: -159.673 Base-Backbone interact. energy: 0.105 local terms energy: -167.222703 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -36.597 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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -504.234211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.234211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234211 (E_RNA) where: Base-Base interactions energy: -335.427 where: short stacking energy: -143.668 Base-Backbone interact. energy: 0.571 local terms energy: -169.377867 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -452.160043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.160043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.160043 (E_RNA) where: Base-Base interactions energy: -301.061 where: short stacking energy: -142.606 Base-Backbone interact. energy: -2.191 local terms energy: -148.907773 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.837 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -461.000651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.000651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.000651 (E_RNA) where: Base-Base interactions energy: -303.716 where: short stacking energy: -142.281 Base-Backbone interact. energy: -1.115 local terms energy: -156.169434 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -285.872633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.872633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.872633 (E_RNA) where: Base-Base interactions energy: -162.267 where: short stacking energy: -79.215 Base-Backbone interact. energy: 0.134 local terms energy: -123.739903 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -705.991258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.991258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.991258 (E_RNA) where: Base-Base interactions energy: -502.034 where: short stacking energy: -211.444 Base-Backbone interact. energy: -0.432 local terms energy: -203.524995 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -688.850595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.850595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.850595 (E_RNA) where: Base-Base interactions energy: -472.372 where: short stacking energy: -211.450 Base-Backbone interact. energy: -2.265 local terms energy: -214.212938 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -63.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -660.883771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.883771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.883771 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -195.897 Base-Backbone interact. energy: -0.385 local terms energy: -201.934951 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -56.217 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: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -625.819499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.819499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.819499 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -187.045 Base-Backbone interact. energy: -1.282 local terms energy: -184.814973 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -46.508 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: 158 Temperature: 1.100000 Total energy: -632.860383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.860383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.860383 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -183.392 Base-Backbone interact. energy: -1.954 local terms energy: -184.727955 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -565.388949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388949 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -167.872 Base-Backbone interact. energy: -1.175 local terms energy: -174.590123 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -42.218 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: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -469.320809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.320809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.320809 (E_RNA) where: Base-Base interactions energy: -289.114 where: short stacking energy: -125.079 Base-Backbone interact. energy: -0.337 local terms energy: -179.868926 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -23.048 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -475.719857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.719857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.719857 (E_RNA) where: Base-Base interactions energy: -312.072 where: short stacking energy: -139.981 Base-Backbone interact. energy: 3.793 local terms energy: -167.441212 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.836 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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -441.230247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.230247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230247 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -115.647 Base-Backbone interact. energy: 1.004 local terms energy: -147.515153 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -312.251859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.251859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.251859 (E_RNA) where: Base-Base interactions energy: -182.068 where: short stacking energy: -87.901 Base-Backbone interact. energy: -1.994 local terms energy: -128.189984 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -697.400062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.400062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.400062 (E_RNA) where: Base-Base interactions energy: -497.749 where: short stacking energy: -197.670 Base-Backbone interact. energy: -1.535 local terms energy: -198.116400 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -53.395 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -687.612282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.612282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.612282 (E_RNA) where: Base-Base interactions energy: -468.715 where: short stacking energy: -213.574 Base-Backbone interact. energy: -0.706 local terms energy: -218.191573 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -64.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -666.999314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.999314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.999314 (E_RNA) where: Base-Base interactions energy: -464.600 where: short stacking energy: -212.890 Base-Backbone interact. energy: -1.458 local terms energy: -200.941498 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -645.083319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.083319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.083319 (E_RNA) where: Base-Base interactions energy: -459.087 where: short stacking energy: -186.253 Base-Backbone interact. energy: -2.630 local terms energy: -183.366144 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -635.782380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.782380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.782380 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -189.211 Base-Backbone interact. energy: -0.432 local terms energy: -189.255734 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -569.190019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.190019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.190019 (E_RNA) where: Base-Base interactions energy: -380.747 where: short stacking energy: -156.591 Base-Backbone interact. energy: -2.230 local terms energy: -186.213382 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -480.960964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.960964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.960964 (E_RNA) where: Base-Base interactions energy: -318.614 where: short stacking energy: -149.378 Base-Backbone interact. energy: 0.789 local terms energy: -163.135790 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -27.845 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -459.742804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.742804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.742804 (E_RNA) where: Base-Base interactions energy: -298.600 where: short stacking energy: -125.532 Base-Backbone interact. energy: -0.828 local terms energy: -160.314907 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -23.662 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -438.087298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.087298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.087298 (E_RNA) where: Base-Base interactions energy: -304.372 where: short stacking energy: -138.579 Base-Backbone interact. energy: 0.574 local terms energy: -134.288703 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -324.179454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.179454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.179454 (E_RNA) where: Base-Base interactions energy: -196.627 where: short stacking energy: -98.563 Base-Backbone interact. energy: 6.085 local terms energy: -133.638134 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -707.486253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.486253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.486253 (E_RNA) where: Base-Base interactions energy: -502.835 where: short stacking energy: -206.949 Base-Backbone interact. energy: 0.033 local terms energy: -204.684243 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -677.954435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.954435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.954435 (E_RNA) where: Base-Base interactions energy: -461.310 where: short stacking energy: -208.450 Base-Backbone interact. energy: 3.172 local terms energy: -219.815612 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -673.951444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.951444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.951444 (E_RNA) where: Base-Base interactions energy: -471.276 where: short stacking energy: -198.165 Base-Backbone interact. energy: -2.077 local terms energy: -200.598559 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -674.672591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.672591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.672591 (E_RNA) where: Base-Base interactions energy: -467.427 where: short stacking energy: -199.797 Base-Backbone interact. energy: 0.760 local terms energy: -208.005845 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -60.042 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: 160 Temperature: 1.100000 Total energy: -641.398561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.398561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.398561 (E_RNA) where: Base-Base interactions energy: -456.962 where: short stacking energy: -188.240 Base-Backbone interact. energy: 0.679 local terms energy: -185.115764 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -547.133219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.133219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.133219 (E_RNA) where: Base-Base interactions energy: -365.279 where: short stacking energy: -158.887 Base-Backbone interact. energy: -1.538 local terms energy: -180.315985 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -38.379 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: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -501.016713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.016713 (E_RNA) where: Base-Base interactions energy: -336.320 where: short stacking energy: -151.660 Base-Backbone interact. energy: 1.225 local terms energy: -165.922170 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -32.573 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: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -464.840844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.840844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.840844 (E_RNA) where: Base-Base interactions energy: -321.740 where: short stacking energy: -140.675 Base-Backbone interact. energy: -1.440 local terms energy: -141.660723 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -423.914376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.914376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.914376 (E_RNA) where: Base-Base interactions energy: -289.861 where: short stacking energy: -135.634 Base-Backbone interact. energy: -2.395 local terms energy: -131.658087 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -340.284906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.284906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.284906 (E_RNA) where: Base-Base interactions energy: -203.280 where: short stacking energy: -121.402 Base-Backbone interact. energy: 0.833 local terms energy: -137.837209 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -701.075566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.075566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.075566 (E_RNA) where: Base-Base interactions energy: -510.933 where: short stacking energy: -207.468 Base-Backbone interact. energy: -0.978 local terms energy: -189.164953 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -56.846 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -667.181034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.181034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.181034 (E_RNA) where: Base-Base interactions energy: -452.834 where: short stacking energy: -206.616 Base-Backbone interact. energy: -1.193 local terms energy: -213.153250 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -57.853 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: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -683.156613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.156613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.156613 (E_RNA) where: Base-Base interactions energy: -479.256 where: short stacking energy: -210.659 Base-Backbone interact. energy: -1.972 local terms energy: -201.928792 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -58.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -666.169712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.169712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.169712 (E_RNA) where: Base-Base interactions energy: -475.439 where: short stacking energy: -184.337 Base-Backbone interact. energy: -1.294 local terms energy: -189.436649 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -652.449039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.449039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.449039 (E_RNA) where: Base-Base interactions energy: -455.085 where: short stacking energy: -202.439 Base-Backbone interact. energy: -0.933 local terms energy: -196.430652 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -531.032286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.032286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.032286 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -160.484 Base-Backbone interact. energy: 2.170 local terms energy: -146.624186 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -478.355600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.355600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.355600 (E_RNA) where: Base-Base interactions energy: -309.314 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.110 local terms energy: -168.932313 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -440.482009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.482009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.482009 (E_RNA) where: Base-Base interactions energy: -297.994 where: short stacking energy: -133.780 Base-Backbone interact. energy: -2.114 local terms energy: -140.374189 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -446.862526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.862526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.862526 (E_RNA) where: Base-Base interactions energy: -296.045 where: short stacking energy: -128.392 Base-Backbone interact. energy: -1.384 local terms energy: -149.433861 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -30.164 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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -284.858511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.858511 (E_RNA) where: Base-Base interactions energy: -163.255 where: short stacking energy: -89.533 Base-Backbone interact. energy: 1.152 local terms energy: -122.755805 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -699.946647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.946647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.946647 (E_RNA) where: Base-Base interactions energy: -487.405 where: short stacking energy: -205.996 Base-Backbone interact. energy: -1.140 local terms energy: -211.401518 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -670.466420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.466420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.466420 (E_RNA) where: Base-Base interactions energy: -461.987 where: short stacking energy: -208.623 Base-Backbone interact. energy: -1.729 local terms energy: -206.749692 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -58.006 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -663.707042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.707042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.707042 (E_RNA) where: Base-Base interactions energy: -470.511 where: short stacking energy: -199.051 Base-Backbone interact. energy: -1.601 local terms energy: -191.595302 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -54.807 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -664.603077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.603077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.603077 (E_RNA) where: Base-Base interactions energy: -465.977 where: short stacking energy: -186.931 Base-Backbone interact. energy: -1.102 local terms energy: -197.524342 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -642.690030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.690030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.690030 (E_RNA) where: Base-Base interactions energy: -454.239 where: short stacking energy: -187.568 Base-Backbone interact. energy: 0.238 local terms energy: -188.689831 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.898 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -552.767037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.767037 (E_RNA) where: Base-Base interactions energy: -366.012 where: short stacking energy: -154.437 Base-Backbone interact. energy: -1.487 local terms energy: -185.267140 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -487.289306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.289306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.289306 (E_RNA) where: Base-Base interactions energy: -328.877 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.588 local terms energy: -157.824315 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -34.846 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: 162 Temperature: 1.250000 Total energy: -433.885807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.885807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.885807 (E_RNA) where: Base-Base interactions energy: -279.518 where: short stacking energy: -133.708 Base-Backbone interact. energy: -0.376 local terms energy: -153.991604 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -453.442599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.442599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442599 (E_RNA) where: Base-Base interactions energy: -303.361 where: short stacking energy: -127.565 Base-Backbone interact. energy: -1.525 local terms energy: -148.555974 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -29.315 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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -326.701843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.701843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.701843 (E_RNA) where: Base-Base interactions energy: -191.534 where: short stacking energy: -97.018 Base-Backbone interact. energy: -1.031 local terms energy: -134.137572 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -9.808 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: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -706.870275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.870275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.870275 (E_RNA) where: Base-Base interactions energy: -498.422 where: short stacking energy: -203.206 Base-Backbone interact. energy: -2.011 local terms energy: -206.437213 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -682.598204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.598204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.598204 (E_RNA) where: Base-Base interactions energy: -473.072 where: short stacking energy: -198.176 Base-Backbone interact. energy: -0.101 local terms energy: -209.425636 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -59.725 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: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -667.873749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.873749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.873749 (E_RNA) where: Base-Base interactions energy: -468.518 where: short stacking energy: -190.358 Base-Backbone interact. energy: -3.233 local terms energy: -196.123112 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -27.960 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -660.785164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.785164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.785164 (E_RNA) where: Base-Base interactions energy: -465.084 where: short stacking energy: -176.745 Base-Backbone interact. energy: -2.112 local terms energy: -193.589777 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -31.968 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -606.115493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115493 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -186.668 Base-Backbone interact. energy: -1.233 local terms energy: -191.920547 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -40.063 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -475.112295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.112295 (E_RNA) where: Base-Base interactions energy: -322.573 where: short stacking energy: -148.179 Base-Backbone interact. energy: -1.124 local terms energy: -151.414858 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -32.028 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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -551.629738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629738 (E_RNA) where: Base-Base interactions energy: -360.137 where: short stacking energy: -151.816 Base-Backbone interact. energy: 0.429 local terms energy: -191.922017 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -458.303011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.303011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.303011 (E_RNA) where: Base-Base interactions energy: -306.282 where: short stacking energy: -135.675 Base-Backbone interact. energy: -1.384 local terms energy: -150.637585 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -425.347818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.347818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.347818 (E_RNA) where: Base-Base interactions energy: -278.582 where: short stacking energy: -121.686 Base-Backbone interact. energy: 0.201 local terms energy: -146.966786 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -330.143160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.143160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.143160 (E_RNA) where: Base-Base interactions energy: -194.160 where: short stacking energy: -91.584 Base-Backbone interact. energy: -1.877 local terms energy: -134.105239 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -709.432632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.432632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.432632 (E_RNA) where: Base-Base interactions energy: -508.188 where: short stacking energy: -200.742 Base-Backbone interact. energy: -0.374 local terms energy: -200.870705 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -691.161045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.161045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.161045 (E_RNA) where: Base-Base interactions energy: -488.223 where: short stacking energy: -218.627 Base-Backbone interact. energy: 0.114 local terms energy: -203.051996 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -62.090 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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -686.589337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.589337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.589337 (E_RNA) where: Base-Base interactions energy: -481.259 where: short stacking energy: -205.066 Base-Backbone interact. energy: -0.166 local terms energy: -205.164793 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -651.446021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.446021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.446021 (E_RNA) where: Base-Base interactions energy: -447.351 where: short stacking energy: -188.924 Base-Backbone interact. energy: -0.949 local terms energy: -203.146160 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -57.891 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: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -597.403661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403661 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -190.742 Base-Backbone interact. energy: -0.603 local terms energy: -180.389659 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -504.231378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.231378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.231378 (E_RNA) where: Base-Base interactions energy: -333.492 where: short stacking energy: -168.052 Base-Backbone interact. energy: -2.049 local terms energy: -168.690108 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -528.317118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317118 (E_RNA) where: Base-Base interactions energy: -359.523 where: short stacking energy: -153.848 Base-Backbone interact. energy: -1.498 local terms energy: -167.295588 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -33.674 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -451.499980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.499980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.499980 (E_RNA) where: Base-Base interactions energy: -300.829 where: short stacking energy: -121.992 Base-Backbone interact. energy: 0.791 local terms energy: -151.461682 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -24.429 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -446.868689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.868689 (E_RNA) where: Base-Base interactions energy: -302.002 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.675 local terms energy: -144.191292 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -268.541916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.541916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.541916 (E_RNA) where: Base-Base interactions energy: -164.760 where: short stacking energy: -101.115 Base-Backbone interact. energy: -0.163 local terms energy: -103.618576 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -3.836 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -706.481830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.481830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.481830 (E_RNA) where: Base-Base interactions energy: -505.323 where: short stacking energy: -201.713 Base-Backbone interact. energy: -0.938 local terms energy: -200.220824 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -707.139916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.139916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.139916 (E_RNA) where: Base-Base interactions energy: -507.936 where: short stacking energy: -210.865 Base-Backbone interact. energy: -2.006 local terms energy: -197.197044 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -59.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -671.680213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.680213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.680213 (E_RNA) where: Base-Base interactions energy: -454.990 where: short stacking energy: -198.318 Base-Backbone interact. energy: -0.089 local terms energy: -216.601672 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -62.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -673.449889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.449889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.449889 (E_RNA) where: Base-Base interactions energy: -460.145 where: short stacking energy: -202.868 Base-Backbone interact. energy: -2.200 local terms energy: -211.105390 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -572.246915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.246915 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -170.075 Base-Backbone interact. energy: 0.340 local terms energy: -178.444047 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -544.678361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.678361 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -157.982 Base-Backbone interact. energy: -1.577 local terms energy: -183.453287 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -494.902937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.902937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.902937 (E_RNA) where: Base-Base interactions energy: -317.960 where: short stacking energy: -139.926 Base-Backbone interact. energy: 0.589 local terms energy: -177.531496 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -23.545 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: 165 Temperature: 1.250000 Total energy: -452.642161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.642161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.642161 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -138.375 Base-Backbone interact. energy: -1.327 local terms energy: -155.790902 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -443.520369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.520369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.520369 (E_RNA) where: Base-Base interactions energy: -294.350 where: short stacking energy: -121.082 Base-Backbone interact. energy: 0.388 local terms energy: -149.558272 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -306.933103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.933103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.933103 (E_RNA) where: Base-Base interactions energy: -177.216 where: short stacking energy: -107.621 Base-Backbone interact. energy: 0.427 local terms energy: -130.144190 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -707.600463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.600463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.600463 (E_RNA) where: Base-Base interactions energy: -488.364 where: short stacking energy: -190.842 Base-Backbone interact. energy: -2.733 local terms energy: -216.503541 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -670.111476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.111476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.111476 (E_RNA) where: Base-Base interactions energy: -469.636 where: short stacking energy: -199.391 Base-Backbone interact. energy: 2.804 local terms energy: -203.279364 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -31.796 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -693.474096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.474096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.474096 (E_RNA) where: Base-Base interactions energy: -477.955 where: short stacking energy: -206.970 Base-Backbone interact. energy: -0.355 local terms energy: -215.164488 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -59.562 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: 166 Temperature: 1.050000 Total energy: -667.206107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.206107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.206107 (E_RNA) where: Base-Base interactions energy: -472.288 where: short stacking energy: -199.208 Base-Backbone interact. energy: -2.824 local terms energy: -192.094161 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -595.526459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.526459 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -186.646 Base-Backbone interact. energy: -0.449 local terms energy: -188.370099 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -535.448752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.448752 (E_RNA) where: Base-Base interactions energy: -367.426 where: short stacking energy: -156.305 Base-Backbone interact. energy: 0.157 local terms energy: -168.179221 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -32.169 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -499.741353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.741353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.741353 (E_RNA) where: Base-Base interactions energy: -337.634 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.168 local terms energy: -161.939970 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -457.733338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.733338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.733338 (E_RNA) where: Base-Base interactions energy: -315.631 where: short stacking energy: -147.347 Base-Backbone interact. energy: -1.239 local terms energy: -140.863924 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -470.189886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.189886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.189886 (E_RNA) where: Base-Base interactions energy: -335.906 where: short stacking energy: -138.945 Base-Backbone interact. energy: 1.454 local terms energy: -135.738080 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -11.731 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -277.500946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.500946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.500946 (E_RNA) where: Base-Base interactions energy: -160.538 where: short stacking energy: -92.618 Base-Backbone interact. energy: -0.199 local terms energy: -116.763875 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -715.137304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.137304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.137304 (E_RNA) where: Base-Base interactions energy: -500.421 where: short stacking energy: -193.407 Base-Backbone interact. energy: -0.929 local terms energy: -213.786999 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -57.289 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: 167 Temperature: 0.950000 Total energy: -681.486401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.486401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.486401 (E_RNA) where: Base-Base interactions energy: -471.041 where: short stacking energy: -194.874 Base-Backbone interact. energy: -1.102 local terms energy: -209.344051 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -53.635 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -698.292278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.292278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.292278 (E_RNA) where: Base-Base interactions energy: -483.363 where: short stacking energy: -213.850 Base-Backbone interact. energy: 0.501 local terms energy: -215.430277 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -61.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -644.311004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.311004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.311004 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -196.982 Base-Backbone interact. energy: -1.319 local terms energy: -198.591670 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -57.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -579.051935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.051935 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -169.232 Base-Backbone interact. energy: -1.386 local terms energy: -185.360946 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -549.684479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.684479 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -158.430 Base-Backbone interact. energy: -1.600 local terms energy: -167.126847 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -33.289 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -476.402377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.402377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.402377 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -145.440 Base-Backbone interact. energy: 0.470 local terms energy: -164.627359 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -453.554950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.554950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.554950 (E_RNA) where: Base-Base interactions energy: -311.666 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.763 local terms energy: -141.126169 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -30.997 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -419.537277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.537277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.537277 (E_RNA) where: Base-Base interactions energy: -283.431 where: short stacking energy: -120.991 Base-Backbone interact. energy: 0.281 local terms energy: -136.388149 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -303.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.054015 (E_RNA) where: Base-Base interactions energy: -164.282 where: short stacking energy: -74.578 Base-Backbone interact. energy: -1.733 local terms energy: -137.038432 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -700.805558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.805558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.805558 (E_RNA) where: Base-Base interactions energy: -495.818 where: short stacking energy: -193.107 Base-Backbone interact. energy: -1.720 local terms energy: -203.267326 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -689.706591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.706591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.706591 (E_RNA) where: Base-Base interactions energy: -491.356 where: short stacking energy: -209.920 Base-Backbone interact. energy: -0.472 local terms energy: -197.877713 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -693.330460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.330460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.330460 (E_RNA) where: Base-Base interactions energy: -483.787 where: short stacking energy: -204.094 Base-Backbone interact. energy: -0.598 local terms energy: -208.945625 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -650.557478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.557478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.557478 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -193.552 Base-Backbone interact. energy: 0.367 local terms energy: -196.023228 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -60.363 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -564.587892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.587892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587892 (E_RNA) where: Base-Base interactions energy: -381.958 where: short stacking energy: -162.181 Base-Backbone interact. energy: -2.464 local terms energy: -180.165643 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -581.324185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324185 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.995 local terms energy: -164.916052 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -20.289 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -445.882988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.882988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.882988 (E_RNA) where: Base-Base interactions energy: -283.021 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.371 local terms energy: -162.491304 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -440.508467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.508467 (E_RNA) where: Base-Base interactions energy: -285.191 where: short stacking energy: -121.422 Base-Backbone interact. energy: -0.369 local terms energy: -154.948459 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -444.242558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.242558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.242558 (E_RNA) where: Base-Base interactions energy: -290.460 where: short stacking energy: -126.125 Base-Backbone interact. energy: -0.536 local terms energy: -153.246357 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -31.211 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -286.600443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.600443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.600443 (E_RNA) where: Base-Base interactions energy: -170.255 where: short stacking energy: -94.524 Base-Backbone interact. energy: -0.597 local terms energy: -115.747798 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -708.471855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.471855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.471855 (E_RNA) where: Base-Base interactions energy: -501.460 where: short stacking energy: -207.567 Base-Backbone interact. energy: -0.599 local terms energy: -206.412943 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -55.606 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: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -695.403715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.403715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.403715 (E_RNA) where: Base-Base interactions energy: -476.375 where: short stacking energy: -207.036 Base-Backbone interact. energy: -0.786 local terms energy: -218.243099 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -670.998494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.998494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.998494 (E_RNA) where: Base-Base interactions energy: -470.385 where: short stacking energy: -198.486 Base-Backbone interact. energy: 0.621 local terms energy: -201.234423 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.458 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -673.416692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.416692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.416692 (E_RNA) where: Base-Base interactions energy: -472.470 where: short stacking energy: -198.968 Base-Backbone interact. energy: 0.140 local terms energy: -201.086646 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -563.831218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.831218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.831218 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.510 local terms energy: -186.622568 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -46.606 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -584.872308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872308 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -159.967 Base-Backbone interact. energy: 0.627 local terms energy: -166.948536 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -476.502457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.502457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.502457 (E_RNA) where: Base-Base interactions energy: -313.274 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.641 local terms energy: -162.587360 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -37.333 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: 169 Temperature: 1.250000 Total energy: -454.172544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.172544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.172544 (E_RNA) where: Base-Base interactions energy: -306.534 where: short stacking energy: -122.599 Base-Backbone interact. energy: -0.816 local terms energy: -146.822462 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -422.028797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.028797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.028797 (E_RNA) where: Base-Base interactions energy: -279.964 where: short stacking energy: -107.160 Base-Backbone interact. energy: -2.029 local terms energy: -140.035607 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -270.596728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596728 (E_RNA) where: Base-Base interactions energy: -151.900 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.439 local terms energy: -118.257634 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -712.511061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.511061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.511061 (E_RNA) where: Base-Base interactions energy: -481.348 where: short stacking energy: -225.113 Base-Backbone interact. energy: -0.596 local terms energy: -230.567882 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -63.137 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -688.131006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.131006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.131006 (E_RNA) where: Base-Base interactions energy: -477.696 where: short stacking energy: -202.500 Base-Backbone interact. energy: -1.555 local terms energy: -208.880514 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -682.281899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.281899 (E_RNA) where: Base-Base interactions energy: -470.435 where: short stacking energy: -215.390 Base-Backbone interact. energy: -1.480 local terms energy: -210.366069 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -657.338182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.338182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.338182 (E_RNA) where: Base-Base interactions energy: -456.605 where: short stacking energy: -185.668 Base-Backbone interact. energy: -0.175 local terms energy: -200.558310 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -605.713265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.713265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.713265 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -182.742 Base-Backbone interact. energy: 0.105 local terms energy: -183.855377 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -38.169 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -576.257290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257290 (E_RNA) where: Base-Base interactions energy: -395.555 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.943 local terms energy: -179.758862 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -564.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600752 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.317 local terms energy: -187.952340 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -447.094272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.094272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.094272 (E_RNA) where: Base-Base interactions energy: -291.198 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.576 local terms energy: -155.320595 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -445.977936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.977936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.977936 (E_RNA) where: Base-Base interactions energy: -306.279 where: short stacking energy: -123.544 Base-Backbone interact. energy: -2.027 local terms energy: -137.672417 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -24.669 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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -290.895358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.895358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.895358 (E_RNA) where: Base-Base interactions energy: -157.034 where: short stacking energy: -72.780 Base-Backbone interact. energy: -1.024 local terms energy: -132.837425 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -709.607214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.607214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.607214 (E_RNA) where: Base-Base interactions energy: -493.494 where: short stacking energy: -223.874 Base-Backbone interact. energy: -0.067 local terms energy: -216.046813 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -684.979354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.979354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.979354 (E_RNA) where: Base-Base interactions energy: -481.016 where: short stacking energy: -191.032 Base-Backbone interact. energy: -1.185 local terms energy: -202.779139 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -682.181099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.181099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.181099 (E_RNA) where: Base-Base interactions energy: -482.912 where: short stacking energy: -190.706 Base-Backbone interact. energy: -1.197 local terms energy: -198.072503 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -661.972375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.972375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.972375 (E_RNA) where: Base-Base interactions energy: -463.200 where: short stacking energy: -190.167 Base-Backbone interact. energy: -0.637 local terms energy: -198.136030 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -56.488 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -587.350867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.350867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350867 (E_RNA) where: Base-Base interactions energy: -394.708 where: short stacking energy: -165.602 Base-Backbone interact. energy: -1.245 local terms energy: -191.397499 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -44.290 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -563.742508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742508 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -179.517 Base-Backbone interact. energy: 0.249 local terms energy: -182.720396 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -538.834803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.834803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.834803 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -148.851 Base-Backbone interact. energy: -1.472 local terms energy: -174.540391 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -23.000 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: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -457.263978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.263978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.263978 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -134.595 Base-Backbone interact. energy: -1.612 local terms energy: -160.438796 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -436.090614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.090614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.090614 (E_RNA) where: Base-Base interactions energy: -279.565 where: short stacking energy: -123.889 Base-Backbone interact. energy: 1.349 local terms energy: -157.874333 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -242.607233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.607233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.607233 (E_RNA) where: Base-Base interactions energy: -127.067 where: short stacking energy: -78.606 Base-Backbone interact. energy: -0.259 local terms energy: -115.280936 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -707.388819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.388819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.388819 (E_RNA) where: Base-Base interactions energy: -500.192 where: short stacking energy: -219.783 Base-Backbone interact. energy: -3.813 local terms energy: -203.383575 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -698.559660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.559660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.559660 (E_RNA) where: Base-Base interactions energy: -490.829 where: short stacking energy: -221.896 Base-Backbone interact. energy: -0.913 local terms energy: -206.817895 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -673.175630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.175630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.175630 (E_RNA) where: Base-Base interactions energy: -468.819 where: short stacking energy: -184.170 Base-Backbone interact. energy: -3.056 local terms energy: -201.300455 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -648.844776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.844776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.844776 (E_RNA) where: Base-Base interactions energy: -458.879 where: short stacking energy: -195.896 Base-Backbone interact. energy: 0.719 local terms energy: -190.685318 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -582.448269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.448269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.448269 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.585 local terms energy: -180.134964 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -585.150194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.150194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.150194 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -183.425 Base-Backbone interact. energy: -0.605 local terms energy: -182.409222 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -578.667821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667821 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -175.258 Base-Backbone interact. energy: 2.419 local terms energy: -173.089536 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -488.048828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.048828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.048828 (E_RNA) where: Base-Base interactions energy: -334.514 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.287 local terms energy: -153.248323 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -435.665217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.665217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.665217 (E_RNA) where: Base-Base interactions energy: -291.002 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.078 local terms energy: -144.585440 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -192.593435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.593435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.593435 (E_RNA) where: Base-Base interactions energy: -80.243 where: short stacking energy: -75.397 Base-Backbone interact. energy: -0.242 local terms energy: -112.108282 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -715.503834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.503834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.503834 (E_RNA) where: Base-Base interactions energy: -490.151 where: short stacking energy: -216.192 Base-Backbone interact. energy: -1.392 local terms energy: -223.961479 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -59.654 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -665.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.824549 (E_RNA) where: Base-Base interactions energy: -461.238 where: short stacking energy: -186.640 Base-Backbone interact. energy: -2.342 local terms energy: -202.244483 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -50.912 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -685.900709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.900709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.900709 (E_RNA) where: Base-Base interactions energy: -477.582 where: short stacking energy: -205.656 Base-Backbone interact. energy: -0.173 local terms energy: -208.145343 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -652.227463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.227463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.227463 (E_RNA) where: Base-Base interactions energy: -461.049 where: short stacking energy: -185.062 Base-Backbone interact. energy: -0.985 local terms energy: -190.192776 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -616.812809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.812809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.812809 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -181.148 Base-Backbone interact. energy: -0.885 local terms energy: -192.117107 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -49.733 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -581.261151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.261151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261151 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.033 local terms energy: -183.557548 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -55.217 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -528.315715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.315715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.315715 (E_RNA) where: Base-Base interactions energy: -364.629 where: short stacking energy: -165.134 Base-Backbone interact. energy: -1.815 local terms energy: -161.871397 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -469.809644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.809644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.809644 (E_RNA) where: Base-Base interactions energy: -311.698 where: short stacking energy: -124.327 Base-Backbone interact. energy: 0.072 local terms energy: -158.183610 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -398.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.989960 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -107.972 Base-Backbone interact. energy: -1.274 local terms energy: -138.171022 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -191.240378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.240378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.240378 (E_RNA) where: Base-Base interactions energy: -77.545 where: short stacking energy: -78.308 Base-Backbone interact. energy: 0.597 local terms energy: -114.292748 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -714.095422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.095422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.095422 (E_RNA) where: Base-Base interactions energy: -497.777 where: short stacking energy: -212.558 Base-Backbone interact. energy: 2.977 local terms energy: -219.295529 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -682.984508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.984508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.984508 (E_RNA) where: Base-Base interactions energy: -477.800 where: short stacking energy: -183.423 Base-Backbone interact. energy: 0.940 local terms energy: -206.124877 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -52.644 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: 174 Temperature: 1.000000 Total energy: -656.774848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.774848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.774848 (E_RNA) where: Base-Base interactions energy: -468.635 where: short stacking energy: -199.731 Base-Backbone interact. energy: -0.817 local terms energy: -187.322357 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -664.241038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.241038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.241038 (E_RNA) where: Base-Base interactions energy: -456.882 where: short stacking energy: -206.973 Base-Backbone interact. energy: -0.283 local terms energy: -207.075393 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -613.821474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.821474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.821474 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -175.959 Base-Backbone interact. energy: -0.741 local terms energy: -185.346927 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -637.135453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.135453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.135453 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -188.746 Base-Backbone interact. energy: -1.435 local terms energy: -200.371697 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -517.468906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.468906 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -149.080 Base-Backbone interact. energy: -1.021 local terms energy: -177.457700 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -34.621 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: 174 Temperature: 1.250000 Total energy: -481.499679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.499679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.499679 (E_RNA) where: Base-Base interactions energy: -326.766 where: short stacking energy: -142.243 Base-Backbone interact. energy: -1.522 local terms energy: -153.212257 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -412.367196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.367196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.367196 (E_RNA) where: Base-Base interactions energy: -276.933 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.328 local terms energy: -135.105696 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -15.212 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -194.917153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.917153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.917153 (E_RNA) where: Base-Base interactions energy: -85.691 where: short stacking energy: -60.654 Base-Backbone interact. energy: -0.496 local terms energy: -108.730057 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: 4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -714.512433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.512433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.512433 (E_RNA) where: Base-Base interactions energy: -494.173 where: short stacking energy: -214.931 Base-Backbone interact. energy: -0.553 local terms energy: -219.786770 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -681.200626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.200626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.200626 (E_RNA) where: Base-Base interactions energy: -467.527 where: short stacking energy: -196.420 Base-Backbone interact. energy: -2.011 local terms energy: -211.662845 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -55.432 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: 175 Temperature: 1.000000 Total energy: -669.774675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.774675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.774675 (E_RNA) where: Base-Base interactions energy: -469.418 where: short stacking energy: -201.139 Base-Backbone interact. energy: -1.108 local terms energy: -199.247937 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -654.468594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.468594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.468594 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -193.847 Base-Backbone interact. energy: -1.370 local terms energy: -206.997155 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -609.873586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.873586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873586 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -180.254 Base-Backbone interact. energy: -1.759 local terms energy: -190.649105 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -603.544279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.544279 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -184.377 Base-Backbone interact. energy: -1.488 local terms energy: -193.563776 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -52.120 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -498.388569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.388569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.388569 (E_RNA) where: Base-Base interactions energy: -326.856 where: short stacking energy: -135.734 Base-Backbone interact. energy: -1.814 local terms energy: -169.718801 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.487 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -478.037042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.037042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.037042 (E_RNA) where: Base-Base interactions energy: -317.309 where: short stacking energy: -147.195 Base-Backbone interact. energy: 1.157 local terms energy: -161.885468 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -30.890 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -450.856960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.856960 (E_RNA) where: Base-Base interactions energy: -311.143 where: short stacking energy: -144.494 Base-Backbone interact. energy: 0.225 local terms energy: -139.938976 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -183.108984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.108984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.108984 (E_RNA) where: Base-Base interactions energy: -73.580 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.218 local terms energy: -109.311078 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -6.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -712.367270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.367270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.367270 (E_RNA) where: Base-Base interactions energy: -499.687 where: short stacking energy: -215.717 Base-Backbone interact. energy: -1.572 local terms energy: -211.108601 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -54.882 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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -682.905691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.905691 (E_RNA) where: Base-Base interactions energy: -485.226 where: short stacking energy: -197.780 Base-Backbone interact. energy: -3.665 local terms energy: -194.014009 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -662.884557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.884557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.884557 (E_RNA) where: Base-Base interactions energy: -466.329 where: short stacking energy: -199.076 Base-Backbone interact. energy: -1.847 local terms energy: -194.709060 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -631.949737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.949737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.949737 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.222 local terms energy: -209.465617 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -622.266838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.266838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.266838 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -186.572 Base-Backbone interact. energy: 0.540 local terms energy: -189.084970 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -55.118 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: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -577.390617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.390617 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.228 local terms energy: -181.054598 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -39.105 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -454.505451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.505451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.505451 (E_RNA) where: Base-Base interactions energy: -294.838 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.873 local terms energy: -158.793887 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -468.190066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.190066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.190066 (E_RNA) where: Base-Base interactions energy: -322.442 where: short stacking energy: -154.236 Base-Backbone interact. energy: 0.704 local terms energy: -146.451909 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -436.015151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.015151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.015151 (E_RNA) where: Base-Base interactions energy: -284.071 where: short stacking energy: -122.595 Base-Backbone interact. energy: -1.652 local terms energy: -150.292668 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -18.566 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -192.557820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.557820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.557820 (E_RNA) where: Base-Base interactions energy: -77.379 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.585 local terms energy: -114.594319 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -724.735260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.735260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.735260 (E_RNA) where: Base-Base interactions energy: -497.225 where: short stacking energy: -222.965 Base-Backbone interact. energy: -1.875 local terms energy: -225.634389 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -61.938 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -694.050715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.050715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.050715 (E_RNA) where: Base-Base interactions energy: -486.500 where: short stacking energy: -204.776 Base-Backbone interact. energy: -0.048 local terms energy: -207.502036 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -669.712366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.712366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.712366 (E_RNA) where: Base-Base interactions energy: -467.752 where: short stacking energy: -196.144 Base-Backbone interact. energy: -1.858 local terms energy: -200.102813 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -57.478 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -639.162527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.162527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.162527 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -197.681 Base-Backbone interact. energy: -1.194 local terms energy: -195.261439 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -58.772 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -630.631678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.631678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.631678 (E_RNA) where: Base-Base interactions energy: -448.120 where: short stacking energy: -195.692 Base-Backbone interact. energy: 0.496 local terms energy: -183.007408 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -540.412299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.412299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.412299 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -157.420 Base-Backbone interact. energy: -1.018 local terms energy: -173.693878 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -34.844 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -518.782174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.782174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.782174 (E_RNA) where: Base-Base interactions energy: -360.382 where: short stacking energy: -161.855 Base-Backbone interact. energy: 0.148 local terms energy: -158.548382 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -470.850849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.850849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.850849 (E_RNA) where: Base-Base interactions energy: -310.819 where: short stacking energy: -141.368 Base-Backbone interact. energy: -2.674 local terms energy: -157.357573 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -445.273060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.273060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.273060 (E_RNA) where: Base-Base interactions energy: -310.514 where: short stacking energy: -125.995 Base-Backbone interact. energy: -2.684 local terms energy: -132.075411 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -21.328 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -180.318205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.318205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.318205 (E_RNA) where: Base-Base interactions energy: -52.329 where: short stacking energy: -46.989 Base-Backbone interact. energy: -0.738 local terms energy: -127.251180 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -698.756192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.756192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.756192 (E_RNA) where: Base-Base interactions energy: -482.076 where: short stacking energy: -207.955 Base-Backbone interact. energy: 0.603 local terms energy: -217.283323 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -709.687136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.687136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.687136 (E_RNA) where: Base-Base interactions energy: -495.888 where: short stacking energy: -206.480 Base-Backbone interact. energy: -1.835 local terms energy: -211.964122 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -59.839 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -687.456861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.456861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.456861 (E_RNA) where: Base-Base interactions energy: -489.578 where: short stacking energy: -202.544 Base-Backbone interact. energy: -2.489 local terms energy: -195.389568 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -637.808549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.808549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.808549 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -190.441 Base-Backbone interact. energy: -0.902 local terms energy: -204.881379 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -51.276 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -617.930669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.930669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930669 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -196.113 Base-Backbone interact. energy: -0.442 local terms energy: -193.510762 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -52.279 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -509.134558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.134558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.134558 (E_RNA) where: Base-Base interactions energy: -343.957 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.375 local terms energy: -164.802677 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -525.387607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.387607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387607 (E_RNA) where: Base-Base interactions energy: -347.053 where: short stacking energy: -159.301 Base-Backbone interact. energy: 0.247 local terms energy: -178.581492 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -460.859738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.859738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.859738 (E_RNA) where: Base-Base interactions energy: -307.792 where: short stacking energy: -141.577 Base-Backbone interact. energy: 0.261 local terms energy: -153.328691 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -453.471040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.471040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471040 (E_RNA) where: Base-Base interactions energy: -284.869 where: short stacking energy: -131.018 Base-Backbone interact. energy: 1.162 local terms energy: -169.763300 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -185.124121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.124121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.124121 (E_RNA) where: Base-Base interactions energy: -86.229 where: short stacking energy: -63.677 Base-Backbone interact. energy: 1.077 local terms energy: -99.971559 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -696.268306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.268306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.268306 (E_RNA) where: Base-Base interactions energy: -471.874 where: short stacking energy: -212.069 Base-Backbone interact. energy: -1.211 local terms energy: -223.184022 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -704.839613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.839613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.839613 (E_RNA) where: Base-Base interactions energy: -494.559 where: short stacking energy: -194.173 Base-Backbone interact. energy: -1.792 local terms energy: -208.488418 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -682.381608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.381608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.381608 (E_RNA) where: Base-Base interactions energy: -471.320 where: short stacking energy: -195.555 Base-Backbone interact. energy: -2.219 local terms energy: -208.842946 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -654.461608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.461608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.461608 (E_RNA) where: Base-Base interactions energy: -452.491 where: short stacking energy: -204.151 Base-Backbone interact. energy: 1.432 local terms energy: -203.402345 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -60.221 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -650.852480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.852480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.852480 (E_RNA) where: Base-Base interactions energy: -454.942 where: short stacking energy: -201.274 Base-Backbone interact. energy: -0.696 local terms energy: -195.214133 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -552.046287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.046287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046287 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -165.490 Base-Backbone interact. energy: -1.937 local terms energy: -177.340708 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -495.210669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.210669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.210669 (E_RNA) where: Base-Base interactions energy: -315.584 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.384 local terms energy: -179.243310 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -477.347356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.347356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.347356 (E_RNA) where: Base-Base interactions energy: -307.160 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.812 local terms energy: -169.375929 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -436.127438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.127438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.127438 (E_RNA) where: Base-Base interactions energy: -294.018 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.750 local terms energy: -141.358886 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -23.761 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -186.583427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.583427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.583427 (E_RNA) where: Base-Base interactions energy: -86.274 where: short stacking energy: -56.133 Base-Backbone interact. energy: -0.375 local terms energy: -99.933839 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: 4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -712.828832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.828832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.828832 (E_RNA) where: Base-Base interactions energy: -505.123 where: short stacking energy: -221.792 Base-Backbone interact. energy: -2.359 local terms energy: -205.346649 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -52.683 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -693.138389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.138389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.138389 (E_RNA) where: Base-Base interactions energy: -472.773 where: short stacking energy: -197.767 Base-Backbone interact. energy: -0.675 local terms energy: -219.689886 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -648.230107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.230107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.230107 (E_RNA) where: Base-Base interactions energy: -457.578 where: short stacking energy: -201.152 Base-Backbone interact. energy: -0.810 local terms energy: -189.842351 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -654.314073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.314073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.314073 (E_RNA) where: Base-Base interactions energy: -453.493 where: short stacking energy: -180.083 Base-Backbone interact. energy: -2.607 local terms energy: -198.214829 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -52.139 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -621.190095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.190095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.190095 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -183.456 Base-Backbone interact. energy: -0.810 local terms energy: -190.301818 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -54.667 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -540.329240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.329240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.329240 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -164.425 Base-Backbone interact. energy: -2.532 local terms energy: -164.836837 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -41.631 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -470.733633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.733633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.733633 (E_RNA) where: Base-Base interactions energy: -304.790 where: short stacking energy: -128.365 Base-Backbone interact. energy: -0.628 local terms energy: -165.315842 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -27.409 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: 180 Temperature: 1.250000 Total energy: -468.727989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.727989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.727989 (E_RNA) where: Base-Base interactions energy: -313.407 where: short stacking energy: -138.818 Base-Backbone interact. energy: 0.477 local terms energy: -155.797770 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -444.590934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.590934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.590934 (E_RNA) where: Base-Base interactions energy: -299.769 where: short stacking energy: -134.207 Base-Backbone interact. energy: -1.082 local terms energy: -143.740102 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -20.226 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -192.223336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.223336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.223336 (E_RNA) where: Base-Base interactions energy: -83.564 where: short stacking energy: -50.757 Base-Backbone interact. energy: 0.372 local terms energy: -109.031075 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: 4.263 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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -713.556527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.556527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.556527 (E_RNA) where: Base-Base interactions energy: -486.743 where: short stacking energy: -220.990 Base-Backbone interact. energy: -0.780 local terms energy: -226.033482 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -687.754085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.754085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.754085 (E_RNA) where: Base-Base interactions energy: -476.336 where: short stacking energy: -201.727 Base-Backbone interact. energy: -0.772 local terms energy: -210.645994 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -59.301 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -674.613126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.613126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.613126 (E_RNA) where: Base-Base interactions energy: -459.226 where: short stacking energy: -201.723 Base-Backbone interact. energy: -0.039 local terms energy: -215.348385 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -663.965016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.965016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.965016 (E_RNA) where: Base-Base interactions energy: -475.133 where: short stacking energy: -196.265 Base-Backbone interact. energy: -1.288 local terms energy: -187.544434 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -26.875 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -634.726626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.726626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.726626 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -185.057 Base-Backbone interact. energy: -1.355 local terms energy: -216.450690 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -58.600 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -484.552133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.552133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.552133 (E_RNA) where: Base-Base interactions energy: -322.515 where: short stacking energy: -140.995 Base-Backbone interact. energy: 0.561 local terms energy: -162.597850 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -26.858 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: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -525.404329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.404329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.404329 (E_RNA) where: Base-Base interactions energy: -354.454 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.375 local terms energy: -170.575208 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -466.541372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.541372 (E_RNA) where: Base-Base interactions energy: -296.205 where: short stacking energy: -134.435 Base-Backbone interact. energy: -2.091 local terms energy: -168.244776 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -26.038 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -463.440071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.440071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.440071 (E_RNA) where: Base-Base interactions energy: -297.478 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.719 local terms energy: -165.242996 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -175.378529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.378529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.378529 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -48.388 Base-Backbone interact. energy: 2.361 local terms energy: -123.262667 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: 9.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -717.173936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.173936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.173936 (E_RNA) where: Base-Base interactions energy: -507.642 where: short stacking energy: -189.333 Base-Backbone interact. energy: -0.452 local terms energy: -209.079440 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -685.866766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.866766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.866766 (E_RNA) where: Base-Base interactions energy: -471.489 where: short stacking energy: -213.260 Base-Backbone interact. energy: -0.011 local terms energy: -214.366337 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -62.147 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -652.906853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.906853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.906853 (E_RNA) where: Base-Base interactions energy: -450.479 where: short stacking energy: -184.799 Base-Backbone interact. energy: -0.695 local terms energy: -201.733699 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -658.372050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.372050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.372050 (E_RNA) where: Base-Base interactions energy: -461.778 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.246 local terms energy: -196.347390 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -630.580705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.580705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.580705 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -187.867 Base-Backbone interact. energy: -0.126 local terms energy: -184.199516 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -492.942856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.942856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.942856 (E_RNA) where: Base-Base interactions energy: -316.574 where: short stacking energy: -157.302 Base-Backbone interact. energy: -1.431 local terms energy: -174.937788 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -529.884184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.884184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.884184 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -149.806 Base-Backbone interact. energy: 6.266 local terms energy: -154.724818 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -443.788976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.788976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.788976 (E_RNA) where: Base-Base interactions energy: -279.973 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.225 local terms energy: -163.590803 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -457.558497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.558497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.558497 (E_RNA) where: Base-Base interactions energy: -310.252 where: short stacking energy: -138.114 Base-Backbone interact. energy: 2.101 local terms energy: -149.407783 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -44.574 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -212.625664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.625664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.625664 (E_RNA) where: Base-Base interactions energy: -102.394 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.057 local terms energy: -110.174889 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -723.782015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.782015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.782015 (E_RNA) where: Base-Base interactions energy: -508.870 where: short stacking energy: -208.853 Base-Backbone interact. energy: -3.522 local terms energy: -211.390311 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -674.420855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.420855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.420855 (E_RNA) where: Base-Base interactions energy: -455.348 where: short stacking energy: -217.058 Base-Backbone interact. energy: -0.407 local terms energy: -218.666560 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -666.297252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.297252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.297252 (E_RNA) where: Base-Base interactions energy: -465.472 where: short stacking energy: -187.616 Base-Backbone interact. energy: -2.437 local terms energy: -198.388170 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -660.952064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.952064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.952064 (E_RNA) where: Base-Base interactions energy: -459.520 where: short stacking energy: -195.851 Base-Backbone interact. energy: 0.653 local terms energy: -202.085197 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -27.821 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -627.839648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.839648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.839648 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -194.113 Base-Backbone interact. energy: -0.764 local terms energy: -184.083536 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -550.862361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862361 (E_RNA) where: Base-Base interactions energy: -385.413 where: short stacking energy: -162.214 Base-Backbone interact. energy: -1.097 local terms energy: -164.352290 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -473.100605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.100605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.100605 (E_RNA) where: Base-Base interactions energy: -320.125 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.646 local terms energy: -152.329336 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -502.189533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.189533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.189533 (E_RNA) where: Base-Base interactions energy: -341.119 where: short stacking energy: -144.691 Base-Backbone interact. energy: 1.113 local terms energy: -162.183580 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.926 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -442.437089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.437089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.437089 (E_RNA) where: Base-Base interactions energy: -301.405 where: short stacking energy: -127.144 Base-Backbone interact. energy: -0.501 local terms energy: -140.531057 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -23.873 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -182.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.264109 (E_RNA) where: Base-Base interactions energy: -84.570 where: short stacking energy: -75.619 Base-Backbone interact. energy: 0.057 local terms energy: -97.751066 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: 2.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -712.880833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.880833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.880833 (E_RNA) where: Base-Base interactions energy: -509.187 where: short stacking energy: -198.163 Base-Backbone interact. energy: -1.732 local terms energy: -201.961251 where: bonds (distance) C4'-P energy: -36.380 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -48.088 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -677.205553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.205553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.205553 (E_RNA) where: Base-Base interactions energy: -470.424 where: short stacking energy: -215.146 Base-Backbone interact. energy: -0.603 local terms energy: -206.177969 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -676.751512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.751512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.751512 (E_RNA) where: Base-Base interactions energy: -469.605 where: short stacking energy: -197.259 Base-Backbone interact. energy: -0.289 local terms energy: -206.858018 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -53.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -685.017489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.017489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.017489 (E_RNA) where: Base-Base interactions energy: -476.866 where: short stacking energy: -206.810 Base-Backbone interact. energy: -1.802 local terms energy: -206.349656 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -633.003778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.003778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.003778 (E_RNA) where: Base-Base interactions energy: -440.223 where: short stacking energy: -190.871 Base-Backbone interact. energy: -0.113 local terms energy: -192.667582 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -29.578 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -529.007886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.007886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007886 (E_RNA) where: Base-Base interactions energy: -347.512 where: short stacking energy: -142.530 Base-Backbone interact. energy: -1.024 local terms energy: -180.471795 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -504.886445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.886445 (E_RNA) where: Base-Base interactions energy: -335.038 where: short stacking energy: -127.242 Base-Backbone interact. energy: -1.405 local terms energy: -168.443004 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -470.071193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071193 (E_RNA) where: Base-Base interactions energy: -314.891 where: short stacking energy: -131.626 Base-Backbone interact. energy: -2.099 local terms energy: -153.081026 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -450.652232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.652232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.652232 (E_RNA) where: Base-Base interactions energy: -287.517 where: short stacking energy: -127.067 Base-Backbone interact. energy: 0.013 local terms energy: -163.148451 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -25.905 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -178.452381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.452381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.452381 (E_RNA) where: Base-Base interactions energy: -64.577 where: short stacking energy: -54.287 Base-Backbone interact. energy: -0.877 local terms energy: -112.998515 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: 4.168 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: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -705.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.104920 (E_RNA) where: Base-Base interactions energy: -504.631 where: short stacking energy: -214.034 Base-Backbone interact. energy: -1.339 local terms energy: -199.134284 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -25.287 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -685.509417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.509417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.509417 (E_RNA) where: Base-Base interactions energy: -463.466 where: short stacking energy: -224.313 Base-Backbone interact. energy: -0.124 local terms energy: -221.919259 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -671.339989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.339989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.339989 (E_RNA) where: Base-Base interactions energy: -470.865 where: short stacking energy: -187.019 Base-Backbone interact. energy: -2.381 local terms energy: -198.094044 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -52.806 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: 185 Temperature: 1.050000 Total energy: -662.046142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.046142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.046142 (E_RNA) where: Base-Base interactions energy: -467.407 where: short stacking energy: -191.931 Base-Backbone interact. energy: -0.729 local terms energy: -193.909485 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -55.811 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -639.253308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.253308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.253308 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -191.968 Base-Backbone interact. energy: -1.107 local terms energy: -202.700194 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -56.923 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: 185 Temperature: 1.150000 Total energy: -554.129626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129626 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -157.393 Base-Backbone interact. energy: -1.530 local terms energy: -178.258875 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -33.206 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: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -552.922941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922941 (E_RNA) where: Base-Base interactions energy: -379.462 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.917 local terms energy: -172.543698 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -478.416956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.416956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.416956 (E_RNA) where: Base-Base interactions energy: -317.134 where: short stacking energy: -142.678 Base-Backbone interact. energy: -1.507 local terms energy: -159.776005 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -451.738988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.738988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.738988 (E_RNA) where: Base-Base interactions energy: -309.403 where: short stacking energy: -126.744 Base-Backbone interact. energy: 1.168 local terms energy: -143.503632 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -210.279274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.279274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.279274 (E_RNA) where: Base-Base interactions energy: -89.561 where: short stacking energy: -56.586 Base-Backbone interact. energy: -1.703 local terms energy: -119.015622 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -728.598301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.598301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.598301 (E_RNA) where: Base-Base interactions energy: -512.091 where: short stacking energy: -219.472 Base-Backbone interact. energy: -0.835 local terms energy: -215.672226 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -666.575570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.575570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.575570 (E_RNA) where: Base-Base interactions energy: -447.813 where: short stacking energy: -212.574 Base-Backbone interact. energy: -0.018 local terms energy: -218.745016 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -672.013276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.013276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.013276 (E_RNA) where: Base-Base interactions energy: -475.902 where: short stacking energy: -188.231 Base-Backbone interact. energy: 1.288 local terms energy: -197.398915 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -53.192 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -646.934107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.934107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.934107 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -190.828 Base-Backbone interact. energy: 0.464 local terms energy: -198.279892 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -45.786 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: 186 Temperature: 1.100000 Total energy: -620.507006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.507006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.507006 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -181.596 Base-Backbone interact. energy: -0.915 local terms energy: -195.901496 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -59.777 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -545.016805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.016805 (E_RNA) where: Base-Base interactions energy: -370.802 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.166 local terms energy: -174.048271 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -33.455 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -503.167955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.167955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.167955 (E_RNA) where: Base-Base interactions energy: -333.245 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.132 local terms energy: -169.790493 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -491.319761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.319761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.319761 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.423 local terms energy: -173.754545 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -33.980 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: 186 Temperature: 1.300000 Total energy: -450.230208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.230208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.230208 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.651 local terms energy: -128.551627 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -22.002 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -184.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.764638 (E_RNA) where: Base-Base interactions energy: -80.913 where: short stacking energy: -51.066 Base-Backbone interact. energy: -1.086 local terms energy: -102.765684 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: 0.286 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: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -716.349577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.349577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.349577 (E_RNA) where: Base-Base interactions energy: -501.203 where: short stacking energy: -207.108 Base-Backbone interact. energy: -2.690 local terms energy: -212.456312 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -669.005517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.005517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.005517 (E_RNA) where: Base-Base interactions energy: -461.026 where: short stacking energy: -192.148 Base-Backbone interact. energy: -2.862 local terms energy: -205.117702 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -667.574796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.574796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.574796 (E_RNA) where: Base-Base interactions energy: -464.108 where: short stacking energy: -225.462 Base-Backbone interact. energy: 0.649 local terms energy: -204.116096 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -637.786865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.786865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.786865 (E_RNA) where: Base-Base interactions energy: -450.925 where: short stacking energy: -185.579 Base-Backbone interact. energy: -0.290 local terms energy: -186.571612 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -46.768 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: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -659.068547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.068547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.068547 (E_RNA) where: Base-Base interactions energy: -465.577 where: short stacking energy: -185.549 Base-Backbone interact. energy: 1.096 local terms energy: -194.588000 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -534.188545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.188545 (E_RNA) where: Base-Base interactions energy: -361.475 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.247 local terms energy: -172.466795 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -493.346285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.346285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.346285 (E_RNA) where: Base-Base interactions energy: -324.436 where: short stacking energy: -142.197 Base-Backbone interact. energy: 2.695 local terms energy: -171.605529 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -447.585803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.585803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.585803 (E_RNA) where: Base-Base interactions energy: -292.013 where: short stacking energy: -126.100 Base-Backbone interact. energy: -1.218 local terms energy: -154.354437 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -444.213690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.213690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.213690 (E_RNA) where: Base-Base interactions energy: -295.226 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.694 local terms energy: -148.293635 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -24.462 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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -195.771071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.771071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.771071 (E_RNA) where: Base-Base interactions energy: -80.142 where: short stacking energy: -66.605 Base-Backbone interact. energy: -0.776 local terms energy: -114.853250 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -0.227 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -695.944123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.944123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.944123 (E_RNA) where: Base-Base interactions energy: -484.696 where: short stacking energy: -208.798 Base-Backbone interact. energy: -3.284 local terms energy: -207.963400 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -694.860898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.860898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.860898 (E_RNA) where: Base-Base interactions energy: -485.830 where: short stacking energy: -199.400 Base-Backbone interact. energy: -3.350 local terms energy: -205.680800 where: bonds (distance) C4'-P energy: -35.863 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -52.463 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -645.932980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.932980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.932980 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -176.116 Base-Backbone interact. energy: -1.272 local terms energy: -209.332952 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -52.926 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -646.996771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.996771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.996771 (E_RNA) where: Base-Base interactions energy: -455.387 where: short stacking energy: -219.793 Base-Backbone interact. energy: -0.044 local terms energy: -191.565610 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -639.799118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.799118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.799118 (E_RNA) where: Base-Base interactions energy: -459.988 where: short stacking energy: -180.527 Base-Backbone interact. energy: 0.351 local terms energy: -180.162496 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -519.435887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.435887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.435887 (E_RNA) where: Base-Base interactions energy: -354.378 where: short stacking energy: -142.514 Base-Backbone interact. energy: -1.238 local terms energy: -163.820238 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -30.077 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -486.162975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.162975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.162975 (E_RNA) where: Base-Base interactions energy: -337.352 where: short stacking energy: -127.282 Base-Backbone interact. energy: -1.323 local terms energy: -147.488770 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -25.881 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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -459.028810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.028810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.028810 (E_RNA) where: Base-Base interactions energy: -325.660 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.042 local terms energy: -133.326036 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -458.033342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.033342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.033342 (E_RNA) where: Base-Base interactions energy: -313.772 where: short stacking energy: -139.355 Base-Backbone interact. energy: -1.576 local terms energy: -142.684794 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -22.128 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: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -184.750211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.750211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.750211 (E_RNA) where: Base-Base interactions energy: -76.290 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.663 local terms energy: -107.796555 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -1.993 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -696.908588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.908588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.908588 (E_RNA) where: Base-Base interactions energy: -495.679 where: short stacking energy: -204.842 Base-Backbone interact. energy: -1.662 local terms energy: -199.568456 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -678.273197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.273197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.273197 (E_RNA) where: Base-Base interactions energy: -475.318 where: short stacking energy: -197.910 Base-Backbone interact. energy: -1.165 local terms energy: -201.790950 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -53.764 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: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -651.639207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.639207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.639207 (E_RNA) where: Base-Base interactions energy: -466.034 where: short stacking energy: -184.145 Base-Backbone interact. energy: -1.781 local terms energy: -183.824642 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -660.880798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.880798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.880798 (E_RNA) where: Base-Base interactions energy: -466.671 where: short stacking energy: -184.932 Base-Backbone interact. energy: -1.598 local terms energy: -192.611948 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -617.256201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.256201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.256201 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -196.887 Base-Backbone interact. energy: -1.126 local terms energy: -200.016027 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -56.330 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -545.626113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626113 (E_RNA) where: Base-Base interactions energy: -373.883 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.454 local terms energy: -171.289224 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -479.978578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.978578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.978578 (E_RNA) where: Base-Base interactions energy: -318.106 where: short stacking energy: -124.007 Base-Backbone interact. energy: 1.280 local terms energy: -163.152469 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -24.908 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -498.090141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.090141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.090141 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -150.878 Base-Backbone interact. energy: -1.207 local terms energy: -159.186224 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -33.740 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: 189 Temperature: 1.300000 Total energy: -468.918581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.918581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.918581 (E_RNA) where: Base-Base interactions energy: -313.754 where: short stacking energy: -149.125 Base-Backbone interact. energy: -1.866 local terms energy: -153.298348 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -31.076 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -190.765215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.765215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.765215 (E_RNA) where: Base-Base interactions energy: -76.525 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.764 local terms energy: -113.476010 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: 6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -691.530830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.530830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.530830 (E_RNA) where: Base-Base interactions energy: -477.972 where: short stacking energy: -200.003 Base-Backbone interact. energy: -4.095 local terms energy: -209.463699 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -678.528421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.528421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.528421 (E_RNA) where: Base-Base interactions energy: -477.203 where: short stacking energy: -200.224 Base-Backbone interact. energy: 0.340 local terms energy: -201.665668 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -653.968187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.968187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.968187 (E_RNA) where: Base-Base interactions energy: -466.321 where: short stacking energy: -204.339 Base-Backbone interact. energy: -0.952 local terms energy: -186.694781 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -658.403046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.403046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.403046 (E_RNA) where: Base-Base interactions energy: -456.492 where: short stacking energy: -194.079 Base-Backbone interact. energy: -2.102 local terms energy: -199.809421 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -55.581 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -618.797717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.797717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.797717 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -197.260 Base-Backbone interact. energy: -0.143 local terms energy: -210.052510 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -555.462200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462200 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.476 local terms energy: -187.508167 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -531.641221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.641221 (E_RNA) where: Base-Base interactions energy: -367.822 where: short stacking energy: -146.067 Base-Backbone interact. energy: -1.383 local terms energy: -162.436420 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -461.707423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.707423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.707423 (E_RNA) where: Base-Base interactions energy: -300.065 where: short stacking energy: -140.245 Base-Backbone interact. energy: 1.234 local terms energy: -162.876201 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -437.045450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.045450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.045450 (E_RNA) where: Base-Base interactions energy: -284.301 where: short stacking energy: -128.223 Base-Backbone interact. energy: -0.609 local terms energy: -152.135881 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -179.620162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.620162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.620162 (E_RNA) where: Base-Base interactions energy: -64.483 where: short stacking energy: -60.364 Base-Backbone interact. energy: -1.282 local terms energy: -113.854839 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -705.230816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.230816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.230816 (E_RNA) where: Base-Base interactions energy: -500.128 where: short stacking energy: -210.274 Base-Backbone interact. energy: 1.596 local terms energy: -206.698014 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -55.117 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: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -689.089231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.089231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.089231 (E_RNA) where: Base-Base interactions energy: -478.428 where: short stacking energy: -197.770 Base-Backbone interact. energy: 2.157 local terms energy: -212.817850 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -59.303 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -671.702605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.702605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.702605 (E_RNA) where: Base-Base interactions energy: -472.031 where: short stacking energy: -189.055 Base-Backbone interact. energy: 0.490 local terms energy: -200.161860 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -52.322 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -661.529823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.529823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.529823 (E_RNA) where: Base-Base interactions energy: -455.269 where: short stacking energy: -196.510 Base-Backbone interact. energy: -0.859 local terms energy: -205.402066 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -612.942940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.942940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.942940 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -185.127 Base-Backbone interact. energy: -0.028 local terms energy: -189.832121 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -51.632 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: 191 Temperature: 1.150000 Total energy: -550.589738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.589738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589738 (E_RNA) where: Base-Base interactions energy: -354.467 where: short stacking energy: -165.676 Base-Backbone interact. energy: -1.751 local terms energy: -194.372618 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -552.917699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917699 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.193 local terms energy: -183.039910 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -40.158 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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -433.449144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.449144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.449144 (E_RNA) where: Base-Base interactions energy: -282.463 where: short stacking energy: -126.902 Base-Backbone interact. energy: -0.597 local terms energy: -150.389158 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -20.726 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -444.485804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.485804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.485804 (E_RNA) where: Base-Base interactions energy: -304.833 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.949 local terms energy: -138.704005 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -25.984 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: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -197.610182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.610182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.610182 (E_RNA) where: Base-Base interactions energy: -88.888 where: short stacking energy: -77.666 Base-Backbone interact. energy: -0.795 local terms energy: -107.927148 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -696.305384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.305384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.305384 (E_RNA) where: Base-Base interactions energy: -493.768 where: short stacking energy: -203.128 Base-Backbone interact. energy: -0.650 local terms energy: -201.887066 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -693.035129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.035129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.035129 (E_RNA) where: Base-Base interactions energy: -482.259 where: short stacking energy: -204.303 Base-Backbone interact. energy: -2.766 local terms energy: -208.010144 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -677.977983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.977983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.977983 (E_RNA) where: Base-Base interactions energy: -479.306 where: short stacking energy: -216.013 Base-Backbone interact. energy: -0.257 local terms energy: -198.414614 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -682.835143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.835143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.835143 (E_RNA) where: Base-Base interactions energy: -472.421 where: short stacking energy: -197.343 Base-Backbone interact. energy: -1.058 local terms energy: -209.355699 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -623.507786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.507786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.507786 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -203.795 Base-Backbone interact. energy: -0.471 local terms energy: -205.408717 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -544.435396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.435396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435396 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -165.611 Base-Backbone interact. energy: -1.646 local terms energy: -175.082387 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -562.936197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936197 (E_RNA) where: Base-Base interactions energy: -376.555 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.116 local terms energy: -186.264434 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -454.274119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.274119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.274119 (E_RNA) where: Base-Base interactions energy: -298.568 where: short stacking energy: -124.762 Base-Backbone interact. energy: 1.762 local terms energy: -157.468493 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -439.954401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.954401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.954401 (E_RNA) where: Base-Base interactions energy: -294.280 where: short stacking energy: -124.724 Base-Backbone interact. energy: 3.451 local terms energy: -149.125260 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -26.614 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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -184.657699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.657699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.657699 (E_RNA) where: Base-Base interactions energy: -55.867 where: short stacking energy: -53.498 Base-Backbone interact. energy: -0.225 local terms energy: -128.565530 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: 4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -712.773229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.773229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.773229 (E_RNA) where: Base-Base interactions energy: -503.195 where: short stacking energy: -206.363 Base-Backbone interact. energy: -2.046 local terms energy: -207.531972 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -701.306328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.306328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.306328 (E_RNA) where: Base-Base interactions energy: -496.071 where: short stacking energy: -222.344 Base-Backbone interact. energy: 2.284 local terms energy: -207.519411 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -674.719418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.719418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.719418 (E_RNA) where: Base-Base interactions energy: -488.620 where: short stacking energy: -184.514 Base-Backbone interact. energy: -0.262 local terms energy: -185.837453 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -667.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.162339 (E_RNA) where: Base-Base interactions energy: -474.109 where: short stacking energy: -195.293 Base-Backbone interact. energy: -0.840 local terms energy: -192.213006 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -52.223 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -588.391301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.391301 (E_RNA) where: Base-Base interactions energy: -394.758 where: short stacking energy: -194.135 Base-Backbone interact. energy: -0.229 local terms energy: -193.404521 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -38.467 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -54.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -569.618841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618841 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -178.172 Base-Backbone interact. energy: 1.612 local terms energy: -183.181505 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -535.508892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.508892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.508892 (E_RNA) where: Base-Base interactions energy: -356.989 where: short stacking energy: -147.794 Base-Backbone interact. energy: -1.392 local terms energy: -177.127914 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -36.237 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -478.119300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.119300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.119300 (E_RNA) where: Base-Base interactions energy: -317.239 where: short stacking energy: -137.746 Base-Backbone interact. energy: 0.779 local terms energy: -161.659151 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -19.613 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: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -458.179205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.179205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.179205 (E_RNA) where: Base-Base interactions energy: -316.376 where: short stacking energy: -135.819 Base-Backbone interact. energy: -0.799 local terms energy: -141.004645 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -178.316156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.316156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.316156 (E_RNA) where: Base-Base interactions energy: -67.944 where: short stacking energy: -50.204 Base-Backbone interact. energy: -0.514 local terms energy: -109.857925 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: 7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -719.909044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.909044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.909044 (E_RNA) where: Base-Base interactions energy: -507.956 where: short stacking energy: -204.024 Base-Backbone interact. energy: -1.690 local terms energy: -210.263609 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -695.012291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.012291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.012291 (E_RNA) where: Base-Base interactions energy: -487.895 where: short stacking energy: -203.235 Base-Backbone interact. energy: -1.432 local terms energy: -205.685318 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -694.081780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.081780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.081780 (E_RNA) where: Base-Base interactions energy: -487.768 where: short stacking energy: -190.059 Base-Backbone interact. energy: -3.292 local terms energy: -203.022258 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -670.590031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.590031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.590031 (E_RNA) where: Base-Base interactions energy: -468.619 where: short stacking energy: -194.271 Base-Backbone interact. energy: -0.355 local terms energy: -201.616864 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -51.947 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -623.860912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.860912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.860912 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -195.944 Base-Backbone interact. energy: -0.786 local terms energy: -188.296142 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -581.646941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646941 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.968 local terms energy: -167.394520 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -530.226288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.226288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.226288 (E_RNA) where: Base-Base interactions energy: -359.950 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.631 local terms energy: -169.645565 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -463.167481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.167481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.167481 (E_RNA) where: Base-Base interactions energy: -304.317 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.391 local terms energy: -158.460230 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -32.888 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -457.217663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.217663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.217663 (E_RNA) where: Base-Base interactions energy: -322.444 where: short stacking energy: -149.381 Base-Backbone interact. energy: 0.235 local terms energy: -135.008321 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -186.427534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.427534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.427534 (E_RNA) where: Base-Base interactions energy: -83.586 where: short stacking energy: -58.575 Base-Backbone interact. energy: -0.598 local terms energy: -102.244033 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -715.458531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.458531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.458531 (E_RNA) where: Base-Base interactions energy: -493.663 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.679 local terms energy: -221.116897 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -694.376992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.376992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.376992 (E_RNA) where: Base-Base interactions energy: -491.701 where: short stacking energy: -208.265 Base-Backbone interact. energy: -1.689 local terms energy: -200.986696 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -58.309 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -687.255770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.255770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.255770 (E_RNA) where: Base-Base interactions energy: -495.416 where: short stacking energy: -209.386 Base-Backbone interact. energy: -1.685 local terms energy: -190.154863 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -56.230 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -657.479882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.479882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.479882 (E_RNA) where: Base-Base interactions energy: -457.403 where: short stacking energy: -208.779 Base-Backbone interact. energy: -0.241 local terms energy: -199.835978 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -58.080 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -637.760667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.760667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.760667 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -185.631 Base-Backbone interact. energy: -0.037 local terms energy: -192.139547 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -570.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374139 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -161.048 Base-Backbone interact. energy: -1.214 local terms energy: -182.952904 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -43.483 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: 195 Temperature: 1.200000 Total energy: -486.583787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.583787 (E_RNA) where: Base-Base interactions energy: -343.409 where: short stacking energy: -144.078 Base-Backbone interact. energy: -1.967 local terms energy: -141.208245 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -465.645927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.645927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.645927 (E_RNA) where: Base-Base interactions energy: -316.087 where: short stacking energy: -135.543 Base-Backbone interact. energy: 1.153 local terms energy: -150.712766 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -424.086339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.086339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.086339 (E_RNA) where: Base-Base interactions energy: -280.887 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.485 local terms energy: -142.714512 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -25.541 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -172.010760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.010760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.010760 (E_RNA) where: Base-Base interactions energy: -67.046 where: short stacking energy: -47.593 Base-Backbone interact. energy: -0.963 local terms energy: -104.001744 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -36.670 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: 2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -712.113196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.113196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.113196 (E_RNA) where: Base-Base interactions energy: -493.003 where: short stacking energy: -214.117 Base-Backbone interact. energy: -1.943 local terms energy: -217.167806 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -692.955801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.955801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.955801 (E_RNA) where: Base-Base interactions energy: -491.276 where: short stacking energy: -195.642 Base-Backbone interact. energy: -1.001 local terms energy: -200.678881 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -55.357 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -678.005955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.005955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.005955 (E_RNA) where: Base-Base interactions energy: -459.278 where: short stacking energy: -196.784 Base-Backbone interact. energy: 0.102 local terms energy: -218.830344 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -56.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -653.260295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.260295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.260295 (E_RNA) where: Base-Base interactions energy: -454.402 where: short stacking energy: -214.744 Base-Backbone interact. energy: -0.881 local terms energy: -197.977124 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -604.922946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.922946 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -177.273 Base-Backbone interact. energy: -1.330 local terms energy: -193.849305 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -47.948 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -584.296434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.296434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296434 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -175.916 Base-Backbone interact. energy: -0.247 local terms energy: -179.888002 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -40.564 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -508.973759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.973759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.973759 (E_RNA) where: Base-Base interactions energy: -324.801 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.858 local terms energy: -183.314514 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -480.824439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.824439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.824439 (E_RNA) where: Base-Base interactions energy: -321.184 where: short stacking energy: -148.465 Base-Backbone interact. energy: -1.544 local terms energy: -158.096197 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -466.393589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.393589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.393589 (E_RNA) where: Base-Base interactions energy: -308.452 where: short stacking energy: -128.246 Base-Backbone interact. energy: -1.029 local terms energy: -156.913345 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -188.784069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.784069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.784069 (E_RNA) where: Base-Base interactions energy: -67.006 where: short stacking energy: -58.446 Base-Backbone interact. energy: -2.030 local terms energy: -119.747952 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -700.895129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.895129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.895129 (E_RNA) where: Base-Base interactions energy: -483.600 where: short stacking energy: -202.645 Base-Backbone interact. energy: -1.431 local terms energy: -215.863242 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -695.630097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.630097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.630097 (E_RNA) where: Base-Base interactions energy: -484.325 where: short stacking energy: -207.636 Base-Backbone interact. energy: 0.013 local terms energy: -211.318389 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -667.111769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.111769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.111769 (E_RNA) where: Base-Base interactions energy: -465.374 where: short stacking energy: -185.482 Base-Backbone interact. energy: -1.402 local terms energy: -200.335597 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -651.158993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.158993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.158993 (E_RNA) where: Base-Base interactions energy: -443.844 where: short stacking energy: -186.505 Base-Backbone interact. energy: -1.036 local terms energy: -206.278814 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -32.752 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -623.558241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.558241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.558241 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -192.616 Base-Backbone interact. energy: -0.924 local terms energy: -177.034301 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -598.760294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.760294 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -177.590 Base-Backbone interact. energy: -1.459 local terms energy: -181.113723 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -36.135 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -524.108626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.108626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.108626 (E_RNA) where: Base-Base interactions energy: -334.960 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.444 local terms energy: -188.703730 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -475.398162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.398162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.398162 (E_RNA) where: Base-Base interactions energy: -322.562 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.603 local terms energy: -152.232677 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -13.516 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -441.209186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.209186 (E_RNA) where: Base-Base interactions energy: -280.106 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.625 local terms energy: -160.477367 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -27.753 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -191.824995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.824995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.824995 (E_RNA) where: Base-Base interactions energy: -93.327 where: short stacking energy: -55.515 Base-Backbone interact. energy: 0.641 local terms energy: -99.138237 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: 11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -703.760532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.760532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.760532 (E_RNA) where: Base-Base interactions energy: -498.676 where: short stacking energy: -207.961 Base-Backbone interact. energy: -2.037 local terms energy: -203.047797 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -686.722230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.722230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.722230 (E_RNA) where: Base-Base interactions energy: -473.638 where: short stacking energy: -203.971 Base-Backbone interact. energy: 0.822 local terms energy: -213.905600 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -685.424754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.424754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.424754 (E_RNA) where: Base-Base interactions energy: -482.322 where: short stacking energy: -197.353 Base-Backbone interact. energy: -1.503 local terms energy: -201.599060 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -665.304753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.304753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.304753 (E_RNA) where: Base-Base interactions energy: -470.354 where: short stacking energy: -204.943 Base-Backbone interact. energy: -0.262 local terms energy: -194.688750 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -56.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -625.466974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.466974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.466974 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -178.824 Base-Backbone interact. energy: 0.450 local terms energy: -180.261034 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -44.813 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: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -601.234620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234620 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.229 local terms energy: -194.813636 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -491.598999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.598999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.598999 (E_RNA) where: Base-Base interactions energy: -333.106 where: short stacking energy: -152.775 Base-Backbone interact. energy: 0.558 local terms energy: -159.050711 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -18.882 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -476.753674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.753674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.753674 (E_RNA) where: Base-Base interactions energy: -322.121 where: short stacking energy: -139.991 Base-Backbone interact. energy: -1.257 local terms energy: -153.375858 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -26.048 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: 198 Temperature: 1.300000 Total energy: -437.489141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.489141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.489141 (E_RNA) where: Base-Base interactions energy: -286.560 where: short stacking energy: -124.037 Base-Backbone interact. energy: -1.254 local terms energy: -149.674444 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -216.941458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.941458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.941458 (E_RNA) where: Base-Base interactions energy: -92.491 where: short stacking energy: -65.404 Base-Backbone interact. energy: -0.312 local terms energy: -124.138202 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -711.199735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.199735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.199735 (E_RNA) where: Base-Base interactions energy: -498.937 where: short stacking energy: -209.013 Base-Backbone interact. energy: -0.737 local terms energy: -211.526556 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -684.248887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.248887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.248887 (E_RNA) where: Base-Base interactions energy: -470.506 where: short stacking energy: -208.763 Base-Backbone interact. energy: -1.833 local terms energy: -211.909986 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -61.563 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -658.919968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.919968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.919968 (E_RNA) where: Base-Base interactions energy: -458.066 where: short stacking energy: -184.607 Base-Backbone interact. energy: -2.881 local terms energy: -197.972868 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -648.003334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.003334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.003334 (E_RNA) where: Base-Base interactions energy: -457.309 where: short stacking energy: -189.316 Base-Backbone interact. energy: -0.171 local terms energy: -190.523023 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -55.563 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -651.644831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.644831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.644831 (E_RNA) where: Base-Base interactions energy: -454.402 where: short stacking energy: -202.006 Base-Backbone interact. energy: 0.237 local terms energy: -197.480245 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -52.427 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -597.757532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757532 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.838 local terms energy: -187.666332 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -40.490 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -528.951402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.951402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951402 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -159.725 Base-Backbone interact. energy: 0.126 local terms energy: -169.932898 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -38.359 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -444.252797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.252797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.252797 (E_RNA) where: Base-Base interactions energy: -291.374 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.762 local terms energy: -152.116480 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -27.530 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: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -457.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.107916 (E_RNA) where: Base-Base interactions energy: -294.555 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.621 local terms energy: -161.931511 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -223.832796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.832796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.832796 (E_RNA) where: Base-Base interactions energy: -99.809 where: short stacking energy: -75.941 Base-Backbone interact. energy: 3.104 local terms energy: -127.127752 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -719.767879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.767879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.767879 (E_RNA) where: Base-Base interactions energy: -511.802 where: short stacking energy: -209.877 Base-Backbone interact. energy: -1.080 local terms energy: -206.885726 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -669.500812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.500812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.500812 (E_RNA) where: Base-Base interactions energy: -454.350 where: short stacking energy: -202.023 Base-Backbone interact. energy: 0.165 local terms energy: -215.315911 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -666.151694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.151694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.151694 (E_RNA) where: Base-Base interactions energy: -469.006 where: short stacking energy: -190.830 Base-Backbone interact. energy: 0.628 local terms energy: -197.774383 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -662.397361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.397361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.397361 (E_RNA) where: Base-Base interactions energy: -457.311 where: short stacking energy: -209.085 Base-Backbone interact. energy: 1.553 local terms energy: -206.639166 where: bonds (distance) C4'-P energy: -34.278 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -644.691715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.691715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.691715 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -186.399 Base-Backbone interact. energy: -0.740 local terms energy: -198.700075 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -55.395 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: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -629.370073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.370073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.370073 (E_RNA) where: Base-Base interactions energy: -451.273 where: short stacking energy: -189.983 Base-Backbone interact. energy: -0.398 local terms energy: -177.698961 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -497.832024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.832024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832024 (E_RNA) where: Base-Base interactions energy: -340.166 where: short stacking energy: -165.631 Base-Backbone interact. energy: 1.620 local terms energy: -159.286032 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -449.263936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.263936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.263936 (E_RNA) where: Base-Base interactions energy: -289.120 where: short stacking energy: -128.795 Base-Backbone interact. energy: 0.954 local terms energy: -161.097799 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -23.472 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -475.574382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.574382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.574382 (E_RNA) where: Base-Base interactions energy: -323.308 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.586 local terms energy: -151.681133 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -189.222867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.222867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.222867 (E_RNA) where: Base-Base interactions energy: -68.231 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.298 local terms energy: -120.694352 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: 5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -711.829947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.829947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.829947 (E_RNA) where: Base-Base interactions energy: -507.574 where: short stacking energy: -214.313 Base-Backbone interact. energy: -1.537 local terms energy: -202.719828 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -52.886 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -692.814047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.814047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.814047 (E_RNA) where: Base-Base interactions energy: -491.224 where: short stacking energy: -207.960 Base-Backbone interact. energy: -1.530 local terms energy: -200.059929 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -672.273724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.273724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.273724 (E_RNA) where: Base-Base interactions energy: -452.503 where: short stacking energy: -192.404 Base-Backbone interact. energy: -0.469 local terms energy: -219.301314 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -59.512 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: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -677.052721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.052721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.052721 (E_RNA) where: Base-Base interactions energy: -463.861 where: short stacking energy: -198.049 Base-Backbone interact. energy: -0.882 local terms energy: -212.309579 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -647.559562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.559562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.559562 (E_RNA) where: Base-Base interactions energy: -442.191 where: short stacking energy: -190.181 Base-Backbone interact. energy: -0.711 local terms energy: -204.657243 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -55.548 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -605.035964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.035964 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -182.230 Base-Backbone interact. energy: 1.337 local terms energy: -183.039896 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -489.121874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.121874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121874 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.208 local terms energy: -167.135893 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -463.938855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.938855 (E_RNA) where: Base-Base interactions energy: -320.140 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.744 local terms energy: -143.054639 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -33.058 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: 201 Temperature: 1.300000 Total energy: -450.396542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.396542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.396542 (E_RNA) where: Base-Base interactions energy: -295.328 where: short stacking energy: -127.116 Base-Backbone interact. energy: 0.276 local terms energy: -155.344801 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -186.962986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.962986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.962986 (E_RNA) where: Base-Base interactions energy: -67.781 where: short stacking energy: -52.980 Base-Backbone interact. energy: 1.359 local terms energy: -120.541568 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -36.909 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: 1.709 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -705.396526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.396526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.396526 (E_RNA) where: Base-Base interactions energy: -491.570 where: short stacking energy: -207.759 Base-Backbone interact. energy: -0.443 local terms energy: -213.383822 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -675.689317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.689317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.689317 (E_RNA) where: Base-Base interactions energy: -475.597 where: short stacking energy: -202.079 Base-Backbone interact. energy: -2.773 local terms energy: -197.319170 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -682.903505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.903505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.903505 (E_RNA) where: Base-Base interactions energy: -465.580 where: short stacking energy: -206.507 Base-Backbone interact. energy: -1.059 local terms energy: -216.264534 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -657.782157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.782157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.782157 (E_RNA) where: Base-Base interactions energy: -464.979 where: short stacking energy: -204.798 Base-Backbone interact. energy: 1.014 local terms energy: -193.817746 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -628.743820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.743820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.743820 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -192.421 Base-Backbone interact. energy: -0.330 local terms energy: -204.569257 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -50.794 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -617.807761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.807761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.807761 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -184.273 Base-Backbone interact. energy: -0.297 local terms energy: -185.064893 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -490.828809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.828809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.828809 (E_RNA) where: Base-Base interactions energy: -313.247 where: short stacking energy: -142.136 Base-Backbone interact. energy: 1.367 local terms energy: -178.949367 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -478.733490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.733490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.733490 (E_RNA) where: Base-Base interactions energy: -326.668 where: short stacking energy: -141.683 Base-Backbone interact. energy: 3.538 local terms energy: -155.602994 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -30.219 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: 202 Temperature: 1.300000 Total energy: -470.439649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.439649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.439649 (E_RNA) where: Base-Base interactions energy: -308.781 where: short stacking energy: -136.055 Base-Backbone interact. energy: 1.016 local terms energy: -162.674492 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -178.169257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.169257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.169257 (E_RNA) where: Base-Base interactions energy: -76.650 where: short stacking energy: -49.715 Base-Backbone interact. energy: 1.483 local terms energy: -103.002271 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: 6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -719.789640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.789640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.789640 (E_RNA) where: Base-Base interactions energy: -497.229 where: short stacking energy: -213.445 Base-Backbone interact. energy: -0.359 local terms energy: -222.201362 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -692.526544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.526544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.526544 (E_RNA) where: Base-Base interactions energy: -492.135 where: short stacking energy: -206.105 Base-Backbone interact. energy: -0.485 local terms energy: -199.906319 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -673.771713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.771713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.771713 (E_RNA) where: Base-Base interactions energy: -467.342 where: short stacking energy: -198.593 Base-Backbone interact. energy: -0.504 local terms energy: -205.926107 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -55.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -639.834099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.834099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.834099 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -190.254 Base-Backbone interact. energy: -0.754 local terms energy: -201.798699 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -634.471795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.471795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.471795 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -200.775 Base-Backbone interact. energy: -0.795 local terms energy: -199.725539 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -624.260877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.260877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.260877 (E_RNA) where: Base-Base interactions energy: -434.351 where: short stacking energy: -178.630 Base-Backbone interact. energy: 0.301 local terms energy: -190.211007 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -475.681528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.681528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.681528 (E_RNA) where: Base-Base interactions energy: -310.128 where: short stacking energy: -130.650 Base-Backbone interact. energy: -1.603 local terms energy: -163.950291 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -29.840 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -461.478982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.478982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.478982 (E_RNA) where: Base-Base interactions energy: -309.793 where: short stacking energy: -147.467 Base-Backbone interact. energy: 0.872 local terms energy: -152.557325 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -455.794943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.794943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.794943 (E_RNA) where: Base-Base interactions energy: -309.895 where: short stacking energy: -134.974 Base-Backbone interact. energy: 0.036 local terms energy: -145.935889 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -186.727922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.727922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.727922 (E_RNA) where: Base-Base interactions energy: -75.462 where: short stacking energy: -70.523 Base-Backbone interact. energy: -1.247 local terms energy: -110.018339 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -703.771984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.771984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.771984 (E_RNA) where: Base-Base interactions energy: -492.145 where: short stacking energy: -198.843 Base-Backbone interact. energy: -1.211 local terms energy: -210.415611 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -689.514291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.514291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.514291 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -202.336 Base-Backbone interact. energy: -1.386 local terms energy: -214.180878 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -677.261101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.261101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.261101 (E_RNA) where: Base-Base interactions energy: -469.462 where: short stacking energy: -210.884 Base-Backbone interact. energy: -0.374 local terms energy: -207.425690 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -608.119381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.119381 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -175.939 Base-Backbone interact. energy: 1.195 local terms energy: -191.988950 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -625.620037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.620037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.620037 (E_RNA) where: Base-Base interactions energy: -438.481 where: short stacking energy: -182.765 Base-Backbone interact. energy: -0.533 local terms energy: -186.606355 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -626.504464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.504464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.504464 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -187.701 Base-Backbone interact. energy: -0.081 local terms energy: -201.931931 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -61.314 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: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -483.751462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.751462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.751462 (E_RNA) where: Base-Base interactions energy: -313.798 where: short stacking energy: -145.628 Base-Backbone interact. energy: -2.422 local terms energy: -167.531888 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -459.676421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.676421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.676421 (E_RNA) where: Base-Base interactions energy: -301.133 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.305 local terms energy: -158.238501 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -29.788 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -449.544939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.544939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.544939 (E_RNA) where: Base-Base interactions energy: -296.248 where: short stacking energy: -132.076 Base-Backbone interact. energy: -0.204 local terms energy: -153.093828 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -28.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -189.524688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.524688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.524688 (E_RNA) where: Base-Base interactions energy: -77.976 where: short stacking energy: -76.494 Base-Backbone interact. energy: -0.645 local terms energy: -110.904424 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -703.969930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.969930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.969930 (E_RNA) where: Base-Base interactions energy: -500.137 where: short stacking energy: -203.324 Base-Backbone interact. energy: -2.186 local terms energy: -201.647842 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -28.576 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: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -696.388902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.388902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.388902 (E_RNA) where: Base-Base interactions energy: -487.883 where: short stacking energy: -206.387 Base-Backbone interact. energy: -2.104 local terms energy: -206.402058 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -29.583 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: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -667.912205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.912205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.912205 (E_RNA) where: Base-Base interactions energy: -469.368 where: short stacking energy: -204.348 Base-Backbone interact. energy: -0.136 local terms energy: -198.408808 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -55.121 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -654.603413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.603413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.603413 (E_RNA) where: Base-Base interactions energy: -456.071 where: short stacking energy: -205.324 Base-Backbone interact. energy: -0.092 local terms energy: -198.439856 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -614.296547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.296547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.296547 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.143 local terms energy: -182.035156 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -602.676607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.676607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676607 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -182.099 Base-Backbone interact. energy: -0.959 local terms energy: -193.253019 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -504.806294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806294 (E_RNA) where: Base-Base interactions energy: -329.837 where: short stacking energy: -145.287 Base-Backbone interact. energy: 3.289 local terms energy: -178.258549 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -34.842 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -463.885481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.885481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885481 (E_RNA) where: Base-Base interactions energy: -312.279 where: short stacking energy: -141.258 Base-Backbone interact. energy: 0.468 local terms energy: -152.074097 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -445.144215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.144215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.144215 (E_RNA) where: Base-Base interactions energy: -300.235 where: short stacking energy: -134.741 Base-Backbone interact. energy: -1.455 local terms energy: -143.454921 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -214.073061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.073061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.073061 (E_RNA) where: Base-Base interactions energy: -83.623 where: short stacking energy: -78.488 Base-Backbone interact. energy: 0.697 local terms energy: -131.146987 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -705.501507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.501507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.501507 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -214.462 Base-Backbone interact. energy: -1.527 local terms energy: -216.319575 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -675.091696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.091696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.091696 (E_RNA) where: Base-Base interactions energy: -479.414 where: short stacking energy: -208.040 Base-Backbone interact. energy: -0.276 local terms energy: -195.401871 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -691.932380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.932380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.932380 (E_RNA) where: Base-Base interactions energy: -482.949 where: short stacking energy: -211.639 Base-Backbone interact. energy: -0.786 local terms energy: -208.197183 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -670.590588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.590588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.590588 (E_RNA) where: Base-Base interactions energy: -457.584 where: short stacking energy: -211.347 Base-Backbone interact. energy: -0.432 local terms energy: -212.574691 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -614.562241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.562241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562241 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -183.582 Base-Backbone interact. energy: -0.896 local terms energy: -187.341823 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -579.464079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.464079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.464079 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.990 local terms energy: -178.900199 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -499.764997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.764997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.764997 (E_RNA) where: Base-Base interactions energy: -330.365 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.092 local terms energy: -169.308943 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -24.580 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -456.443199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.443199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.443199 (E_RNA) where: Base-Base interactions energy: -299.857 where: short stacking energy: -129.522 Base-Backbone interact. energy: -2.021 local terms energy: -154.564614 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -31.978 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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -424.024642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.024642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.024642 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -131.491 Base-Backbone interact. energy: -0.435 local terms energy: -142.169911 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -16.270 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: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -191.724230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.724230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.724230 (E_RNA) where: Base-Base interactions energy: -76.189 where: short stacking energy: -56.054 Base-Backbone interact. energy: -0.559 local terms energy: -114.976590 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -707.241922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.241922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.241922 (E_RNA) where: Base-Base interactions energy: -499.420 where: short stacking energy: -205.923 Base-Backbone interact. energy: -0.414 local terms energy: -207.407855 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -56.633 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -661.135667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.135667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.135667 (E_RNA) where: Base-Base interactions energy: -444.596 where: short stacking energy: -197.463 Base-Backbone interact. energy: -1.427 local terms energy: -215.112458 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -60.309 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: 207 Temperature: 1.000000 Total energy: -667.724159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.724159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.724159 (E_RNA) where: Base-Base interactions energy: -459.980 where: short stacking energy: -196.438 Base-Backbone interact. energy: -0.201 local terms energy: -207.543796 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -59.728 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -663.961018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.961018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.961018 (E_RNA) where: Base-Base interactions energy: -473.907 where: short stacking energy: -211.043 Base-Backbone interact. energy: -0.406 local terms energy: -189.647977 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -639.001994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.001994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.001994 (E_RNA) where: Base-Base interactions energy: -433.015 where: short stacking energy: -191.330 Base-Backbone interact. energy: -2.327 local terms energy: -203.660148 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -563.529634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529634 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -162.011 Base-Backbone interact. energy: -1.284 local terms energy: -166.461112 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -501.533631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.533631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.533631 (E_RNA) where: Base-Base interactions energy: -333.710 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.932 local terms energy: -166.891458 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -507.962045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.962045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.962045 (E_RNA) where: Base-Base interactions energy: -339.334 where: short stacking energy: -151.298 Base-Backbone interact. energy: -2.150 local terms energy: -166.478881 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -439.632088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.632088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.632088 (E_RNA) where: Base-Base interactions energy: -275.926 where: short stacking energy: -114.040 Base-Backbone interact. energy: -1.831 local terms energy: -161.875399 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -197.644681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.644681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.644681 (E_RNA) where: Base-Base interactions energy: -86.558 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.321 local terms energy: -110.765926 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -685.725450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.725450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.725450 (E_RNA) where: Base-Base interactions energy: -483.025 where: short stacking energy: -200.771 Base-Backbone interact. energy: -1.394 local terms energy: -201.306793 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -52.658 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: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -678.952314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.952314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.952314 (E_RNA) where: Base-Base interactions energy: -469.048 where: short stacking energy: -204.019 Base-Backbone interact. energy: -1.944 local terms energy: -207.960402 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -52.097 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -669.313151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.313151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.313151 (E_RNA) where: Base-Base interactions energy: -456.382 where: short stacking energy: -205.185 Base-Backbone interact. energy: -0.875 local terms energy: -212.056138 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -55.633 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: 208 Temperature: 1.050000 Total energy: -675.595145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.595145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.595145 (E_RNA) where: Base-Base interactions energy: -463.950 where: short stacking energy: -195.597 Base-Backbone interact. energy: 3.152 local terms energy: -214.797264 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -576.326785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326785 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.372 local terms energy: -171.240794 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -592.360381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360381 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -179.937 Base-Backbone interact. energy: 0.436 local terms energy: -184.710252 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -519.446619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.446619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.446619 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -156.897 Base-Backbone interact. energy: -1.211 local terms energy: -151.929899 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -490.406889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.406889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.406889 (E_RNA) where: Base-Base interactions energy: -317.007 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.786 local terms energy: -172.614567 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -23.233 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -444.585749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.585749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.585749 (E_RNA) where: Base-Base interactions energy: -297.297 where: short stacking energy: -131.887 Base-Backbone interact. energy: 0.231 local terms energy: -147.519642 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -183.541143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.541143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.541143 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -60.457 Base-Backbone interact. energy: 0.314 local terms energy: -117.878561 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: 2.329 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -717.689138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.689138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.689138 (E_RNA) where: Base-Base interactions energy: -502.805 where: short stacking energy: -203.763 Base-Backbone interact. energy: -2.217 local terms energy: -212.666799 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -58.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -696.206407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.206407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.206407 (E_RNA) where: Base-Base interactions energy: -473.659 where: short stacking energy: -215.143 Base-Backbone interact. energy: -0.007 local terms energy: -222.540555 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -647.588945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.588945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.588945 (E_RNA) where: Base-Base interactions energy: -447.519 where: short stacking energy: -182.763 Base-Backbone interact. energy: -1.503 local terms energy: -198.567473 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.247 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -661.800349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.800349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.800349 (E_RNA) where: Base-Base interactions energy: -457.241 where: short stacking energy: -199.076 Base-Backbone interact. energy: -0.153 local terms energy: -204.406409 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -565.129698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.129698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.129698 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.561 local terms energy: -166.447263 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -36.869 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -588.116619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.116619 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -175.204 Base-Backbone interact. energy: -0.569 local terms energy: -197.660541 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -19.849 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -475.333794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.333794 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -136.246 Base-Backbone interact. energy: -1.335 local terms energy: -166.787985 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -31.626 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -456.162711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.162711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.162711 (E_RNA) where: Base-Base interactions energy: -300.214 where: short stacking energy: -136.304 Base-Backbone interact. energy: -1.077 local terms energy: -154.871233 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -458.301544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.301544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.301544 (E_RNA) where: Base-Base interactions energy: -307.197 where: short stacking energy: -144.228 Base-Backbone interact. energy: 0.043 local terms energy: -151.147621 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -194.053916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.053916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.053916 (E_RNA) where: Base-Base interactions energy: -73.866 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.749 local terms energy: -119.438623 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: 4.045 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -702.632230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.632230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.632230 (E_RNA) where: Base-Base interactions energy: -485.369 where: short stacking energy: -228.929 Base-Backbone interact. energy: -0.049 local terms energy: -217.213969 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -687.820003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.820003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.820003 (E_RNA) where: Base-Base interactions energy: -484.066 where: short stacking energy: -205.507 Base-Backbone interact. energy: -2.925 local terms energy: -200.829064 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -56.006 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: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -678.116135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.116135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.116135 (E_RNA) where: Base-Base interactions energy: -475.047 where: short stacking energy: -201.601 Base-Backbone interact. energy: -0.210 local terms energy: -202.858814 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -628.126028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.126028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.126028 (E_RNA) where: Base-Base interactions energy: -437.206 where: short stacking energy: -190.724 Base-Backbone interact. energy: -1.285 local terms energy: -189.634543 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -593.340491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340491 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -187.758 Base-Backbone interact. energy: 1.764 local terms energy: -178.448804 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -44.038 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: 210 Temperature: 1.150000 Total energy: -601.987191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987191 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -186.009 Base-Backbone interact. energy: -1.005 local terms energy: -197.241617 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -51.929 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: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -498.982887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.982887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.982887 (E_RNA) where: Base-Base interactions energy: -326.106 where: short stacking energy: -145.299 Base-Backbone interact. energy: -2.100 local terms energy: -170.776824 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -463.649993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.649993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.649993 (E_RNA) where: Base-Base interactions energy: -315.857 where: short stacking energy: -152.081 Base-Backbone interact. energy: 0.669 local terms energy: -148.461863 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.605 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -463.149555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.149555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.149555 (E_RNA) where: Base-Base interactions energy: -308.989 where: short stacking energy: -134.515 Base-Backbone interact. energy: -0.928 local terms energy: -153.232182 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -195.812582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.812582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.812582 (E_RNA) where: Base-Base interactions energy: -82.042 where: short stacking energy: -75.680 Base-Backbone interact. energy: 2.762 local terms energy: -116.532460 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -714.267432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.267432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.267432 (E_RNA) where: Base-Base interactions energy: -482.508 where: short stacking energy: -227.767 Base-Backbone interact. energy: -1.180 local terms energy: -230.579979 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -67.028 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: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -690.441953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.441953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.441953 (E_RNA) where: Base-Base interactions energy: -467.221 where: short stacking energy: -205.888 Base-Backbone interact. energy: -0.245 local terms energy: -222.976376 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -685.256649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.256649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.256649 (E_RNA) where: Base-Base interactions energy: -480.780 where: short stacking energy: -209.658 Base-Backbone interact. energy: -1.206 local terms energy: -203.270669 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -58.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -639.589410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.589410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.589410 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -179.888 Base-Backbone interact. energy: 2.714 local terms energy: -205.443937 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -47.409 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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -618.637984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.637984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.637984 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -189.750 Base-Backbone interact. energy: -0.754 local terms energy: -204.752101 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -585.232585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.232585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232585 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -194.106 Base-Backbone interact. energy: -0.760 local terms energy: -183.975978 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -48.188 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: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -470.388330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.388330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.388330 (E_RNA) where: Base-Base interactions energy: -304.660 where: short stacking energy: -135.333 Base-Backbone interact. energy: -2.158 local terms energy: -163.570829 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -456.731171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.731171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.731171 (E_RNA) where: Base-Base interactions energy: -299.121 where: short stacking energy: -125.362 Base-Backbone interact. energy: -0.673 local terms energy: -156.937545 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -452.784840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.784840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.784840 (E_RNA) where: Base-Base interactions energy: -300.455 where: short stacking energy: -131.270 Base-Backbone interact. energy: -0.655 local terms energy: -151.674259 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -184.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.683753 (E_RNA) where: Base-Base interactions energy: -73.607 where: short stacking energy: -70.520 Base-Backbone interact. energy: 2.481 local terms energy: -113.557194 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: 1.209 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: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -697.833703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.833703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.833703 (E_RNA) where: Base-Base interactions energy: -476.693 where: short stacking energy: -209.476 Base-Backbone interact. energy: -2.106 local terms energy: -219.035593 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -702.175377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.175377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.175377 (E_RNA) where: Base-Base interactions energy: -496.212 where: short stacking energy: -209.938 Base-Backbone interact. energy: -0.333 local terms energy: -205.630273 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -656.326717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.326717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.326717 (E_RNA) where: Base-Base interactions energy: -461.191 where: short stacking energy: -197.849 Base-Backbone interact. energy: -0.486 local terms energy: -194.650032 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -668.282758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.282758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.282758 (E_RNA) where: Base-Base interactions energy: -477.657 where: short stacking energy: -192.059 Base-Backbone interact. energy: -1.359 local terms energy: -189.266648 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -625.839572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.839572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.839572 (E_RNA) where: Base-Base interactions energy: -429.288 where: short stacking energy: -187.318 Base-Backbone interact. energy: 0.205 local terms energy: -196.757363 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -56.593 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -583.407199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.407199 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.498 local terms energy: -181.008409 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -42.252 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -491.817799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.817799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.817799 (E_RNA) where: Base-Base interactions energy: -309.749 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.142 local terms energy: -181.927019 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -36.059 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -460.850282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.850282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.850282 (E_RNA) where: Base-Base interactions energy: -296.240 where: short stacking energy: -136.979 Base-Backbone interact. energy: -1.907 local terms energy: -162.703331 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -437.234596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.234596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.234596 (E_RNA) where: Base-Base interactions energy: -290.242 where: short stacking energy: -126.029 Base-Backbone interact. energy: 0.213 local terms energy: -147.205280 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -37.266 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -201.240435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.240435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.240435 (E_RNA) where: Base-Base interactions energy: -73.422 where: short stacking energy: -50.704 Base-Backbone interact. energy: -0.216 local terms energy: -127.602557 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -696.503707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.503707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.503707 (E_RNA) where: Base-Base interactions energy: -494.591 where: short stacking energy: -215.464 Base-Backbone interact. energy: -0.509 local terms energy: -201.403526 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -62.526 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: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -694.890587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.890587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.890587 (E_RNA) where: Base-Base interactions energy: -496.424 where: short stacking energy: -216.690 Base-Backbone interact. energy: -2.068 local terms energy: -196.398526 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -57.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -669.565524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.565524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.565524 (E_RNA) where: Base-Base interactions energy: -473.934 where: short stacking energy: -201.108 Base-Backbone interact. energy: 0.482 local terms energy: -196.113490 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -614.602088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.602088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.602088 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -191.833 Base-Backbone interact. energy: -0.646 local terms energy: -195.874525 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -635.551536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.551536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.551536 (E_RNA) where: Base-Base interactions energy: -458.505 where: short stacking energy: -190.978 Base-Backbone interact. energy: -0.998 local terms energy: -176.049135 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -55.594 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -596.679805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.679805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679805 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -178.206 Base-Backbone interact. energy: -2.245 local terms energy: -191.233932 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -516.053982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.053982 (E_RNA) where: Base-Base interactions energy: -341.364 where: short stacking energy: -148.428 Base-Backbone interact. energy: -1.706 local terms energy: -172.984752 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -461.309351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.309351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.309351 (E_RNA) where: Base-Base interactions energy: -298.584 where: short stacking energy: -125.814 Base-Backbone interact. energy: 0.317 local terms energy: -163.043300 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -30.397 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: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -449.273470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.273470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.273470 (E_RNA) where: Base-Base interactions energy: -317.814 where: short stacking energy: -130.978 Base-Backbone interact. energy: -0.833 local terms energy: -130.626461 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -21.788 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -217.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.859231 (E_RNA) where: Base-Base interactions energy: -83.712 where: short stacking energy: -45.489 Base-Backbone interact. energy: 0.095 local terms energy: -134.242255 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -4.168 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: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -712.222593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.222593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.222593 (E_RNA) where: Base-Base interactions energy: -495.096 where: short stacking energy: -214.601 Base-Backbone interact. energy: 1.861 local terms energy: -218.988026 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -60.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -696.696728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.696728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.696728 (E_RNA) where: Base-Base interactions energy: -483.947 where: short stacking energy: -212.583 Base-Backbone interact. energy: -0.856 local terms energy: -211.894030 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -65.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -676.550175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.550175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.550175 (E_RNA) where: Base-Base interactions energy: -473.139 where: short stacking energy: -214.739 Base-Backbone interact. energy: -0.445 local terms energy: -202.965596 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -652.858931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.858931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.858931 (E_RNA) where: Base-Base interactions energy: -454.953 where: short stacking energy: -206.197 Base-Backbone interact. energy: -0.439 local terms energy: -197.466691 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -60.641 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -649.361863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.361863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.361863 (E_RNA) where: Base-Base interactions energy: -446.878 where: short stacking energy: -183.333 Base-Backbone interact. energy: -0.513 local terms energy: -201.971178 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -53.077 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -611.819556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.819556 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -186.923 Base-Backbone interact. energy: -0.982 local terms energy: -168.927007 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -494.984034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984034 (E_RNA) where: Base-Base interactions energy: -338.099 where: short stacking energy: -147.583 Base-Backbone interact. energy: -2.037 local terms energy: -154.848569 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -474.783338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.783338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.783338 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -142.747 Base-Backbone interact. energy: 0.128 local terms energy: -168.235617 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -468.492309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.492309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.492309 (E_RNA) where: Base-Base interactions energy: -308.499 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.698 local terms energy: -159.295247 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -253.555995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.555995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.555995 (E_RNA) where: Base-Base interactions energy: -129.203 where: short stacking energy: -85.899 Base-Backbone interact. energy: 1.339 local terms energy: -125.691641 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -706.983245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.983245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.983245 (E_RNA) where: Base-Base interactions energy: -489.593 where: short stacking energy: -217.432 Base-Backbone interact. energy: -0.835 local terms energy: -216.555750 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -59.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -715.943705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.943705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.943705 (E_RNA) where: Base-Base interactions energy: -497.474 where: short stacking energy: -212.970 Base-Backbone interact. energy: -0.727 local terms energy: -217.742991 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -63.757 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -670.748887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.748887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.748887 (E_RNA) where: Base-Base interactions energy: -473.881 where: short stacking energy: -216.316 Base-Backbone interact. energy: -0.501 local terms energy: -196.366759 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -55.611 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -645.840146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.840146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.840146 (E_RNA) where: Base-Base interactions energy: -445.662 where: short stacking energy: -207.253 Base-Backbone interact. energy: -0.864 local terms energy: -199.313582 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -597.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125525 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -181.567 Base-Backbone interact. energy: -1.358 local terms energy: -173.532587 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -613.054639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.054639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.054639 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -163.084 Base-Backbone interact. energy: -1.223 local terms energy: -197.160084 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -509.653576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.653576 (E_RNA) where: Base-Base interactions energy: -324.017 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.245 local terms energy: -185.391229 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -43.551 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -452.733792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.733792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.733792 (E_RNA) where: Base-Base interactions energy: -306.174 where: short stacking energy: -136.500 Base-Backbone interact. energy: -0.932 local terms energy: -145.628125 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -437.964219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.964219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.964219 (E_RNA) where: Base-Base interactions energy: -299.582 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.343 local terms energy: -138.039192 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -199.834991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.834991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.834991 (E_RNA) where: Base-Base interactions energy: -83.750 where: short stacking energy: -68.919 Base-Backbone interact. energy: 1.534 local terms energy: -117.619108 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -719.191739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.191739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.191739 (E_RNA) where: Base-Base interactions energy: -497.806 where: short stacking energy: -209.991 Base-Backbone interact. energy: -0.124 local terms energy: -221.262679 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -70.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -687.947191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.947191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.947191 (E_RNA) where: Base-Base interactions energy: -491.519 where: short stacking energy: -212.194 Base-Backbone interact. energy: -0.968 local terms energy: -195.460429 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.820 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -658.688709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.688709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.688709 (E_RNA) where: Base-Base interactions energy: -452.712 where: short stacking energy: -218.819 Base-Backbone interact. energy: -0.952 local terms energy: -205.025109 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -625.512388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.512388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.512388 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -187.538 Base-Backbone interact. energy: -1.196 local terms energy: -198.741551 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -47.848 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -632.253042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.253042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.253042 (E_RNA) where: Base-Base interactions energy: -444.269 where: short stacking energy: -192.953 Base-Backbone interact. energy: -2.206 local terms energy: -185.777676 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -54.362 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -602.169052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169052 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -173.196 Base-Backbone interact. energy: -1.703 local terms energy: -194.493808 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -533.535555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.535555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535555 (E_RNA) where: Base-Base interactions energy: -359.937 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.578 local terms energy: -173.020559 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -437.875089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.875089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.875089 (E_RNA) where: Base-Base interactions energy: -297.083 where: short stacking energy: -131.711 Base-Backbone interact. energy: 0.828 local terms energy: -141.620973 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -456.555940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.555940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.555940 (E_RNA) where: Base-Base interactions energy: -304.312 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.087 local terms energy: -152.156669 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -34.544 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: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -211.163849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.163849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.163849 (E_RNA) where: Base-Base interactions energy: -85.856 where: short stacking energy: -75.074 Base-Backbone interact. energy: -0.903 local terms energy: -124.404756 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -716.584302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.584302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.584302 (E_RNA) where: Base-Base interactions energy: -484.068 where: short stacking energy: -220.944 Base-Backbone interact. energy: 0.727 local terms energy: -233.243834 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -669.630302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.630302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.630302 (E_RNA) where: Base-Base interactions energy: -467.022 where: short stacking energy: -211.586 Base-Backbone interact. energy: -0.801 local terms energy: -201.807199 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -683.714753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.714753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.714753 (E_RNA) where: Base-Base interactions energy: -471.234 where: short stacking energy: -206.011 Base-Backbone interact. energy: -1.405 local terms energy: -211.074855 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -632.027336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.027336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.027336 (E_RNA) where: Base-Base interactions energy: -428.220 where: short stacking energy: -194.201 Base-Backbone interact. energy: -0.648 local terms energy: -203.158836 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -50.595 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -614.412429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.412429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.412429 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.660 local terms energy: -195.285910 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -602.191498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191498 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -170.988 Base-Backbone interact. energy: -2.033 local terms energy: -185.350631 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -502.762877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.762877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.762877 (E_RNA) where: Base-Base interactions energy: -338.204 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.126 local terms energy: -164.432337 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -30.432 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: 217 Temperature: 1.250000 Total energy: -469.200182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.200182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.200182 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -148.456 Base-Backbone interact. energy: -1.024 local terms energy: -149.921804 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -441.708804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.708804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.708804 (E_RNA) where: Base-Base interactions energy: -299.690 where: short stacking energy: -147.625 Base-Backbone interact. energy: 1.099 local terms energy: -143.118130 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -184.946957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.946957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.946957 (E_RNA) where: Base-Base interactions energy: -67.980 where: short stacking energy: -56.523 Base-Backbone interact. energy: -0.489 local terms energy: -116.477268 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: 5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -710.199013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.199013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.199013 (E_RNA) where: Base-Base interactions energy: -485.170 where: short stacking energy: -217.255 Base-Backbone interact. energy: -0.548 local terms energy: -224.480707 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -64.697 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -664.799809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.799809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.799809 (E_RNA) where: Base-Base interactions energy: -456.004 where: short stacking energy: -207.924 Base-Backbone interact. energy: -0.936 local terms energy: -207.859842 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -640.048642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.048642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.048642 (E_RNA) where: Base-Base interactions energy: -449.280 where: short stacking energy: -194.199 Base-Backbone interact. energy: -0.826 local terms energy: -189.942998 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -655.816532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.816532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.816532 (E_RNA) where: Base-Base interactions energy: -462.695 where: short stacking energy: -194.209 Base-Backbone interact. energy: 0.956 local terms energy: -194.077878 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -619.837025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.837025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.837025 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -178.932 Base-Backbone interact. energy: -1.832 local terms energy: -176.997577 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -575.090032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090032 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -164.212 Base-Backbone interact. energy: 0.969 local terms energy: -174.859509 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -477.711756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.711756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.711756 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.524 local terms energy: -172.657882 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -465.518940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.518940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.518940 (E_RNA) where: Base-Base interactions energy: -305.679 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.050 local terms energy: -159.790314 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -30.136 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: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -436.861032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.861032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.861032 (E_RNA) where: Base-Base interactions energy: -286.262 where: short stacking energy: -121.835 Base-Backbone interact. energy: -1.294 local terms energy: -149.304895 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -217.423961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.423961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.423961 (E_RNA) where: Base-Base interactions energy: -101.250 where: short stacking energy: -55.798 Base-Backbone interact. energy: -1.276 local terms energy: -114.898772 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -730.259755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.259755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.259755 (E_RNA) where: Base-Base interactions energy: -506.800 where: short stacking energy: -223.809 Base-Backbone interact. energy: -0.229 local terms energy: -223.231485 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -660.567604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.567604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.567604 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -204.186 Base-Backbone interact. energy: -1.165 local terms energy: -212.625836 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -659.023821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.023821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.023821 (E_RNA) where: Base-Base interactions energy: -465.432 where: short stacking energy: -188.113 Base-Backbone interact. energy: -2.019 local terms energy: -191.572290 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -651.288723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.288723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.288723 (E_RNA) where: Base-Base interactions energy: -452.035 where: short stacking energy: -198.870 Base-Backbone interact. energy: -0.202 local terms energy: -199.052208 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -627.140020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.140020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.140020 (E_RNA) where: Base-Base interactions energy: -440.741 where: short stacking energy: -181.294 Base-Backbone interact. energy: -3.548 local terms energy: -182.851172 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -606.773742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.773742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.773742 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -176.800 Base-Backbone interact. energy: -2.741 local terms energy: -185.977849 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -450.115227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.115227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.115227 (E_RNA) where: Base-Base interactions energy: -297.585 where: short stacking energy: -134.623 Base-Backbone interact. energy: 0.317 local terms energy: -152.847130 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -488.752884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.752884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.752884 (E_RNA) where: Base-Base interactions energy: -328.699 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.873 local terms energy: -159.180649 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -30.598 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: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -407.402402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.402402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.402402 (E_RNA) where: Base-Base interactions energy: -269.555 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.558 local terms energy: -137.289562 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -183.564536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.564536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.564536 (E_RNA) where: Base-Base interactions energy: -83.247 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.500 local terms energy: -99.817522 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -10.221 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -732.713238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.713238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.713238 (E_RNA) where: Base-Base interactions energy: -499.502 where: short stacking energy: -222.876 Base-Backbone interact. energy: -0.856 local terms energy: -232.355712 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -668.330332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.330332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.330332 (E_RNA) where: Base-Base interactions energy: -464.364 where: short stacking energy: -213.832 Base-Backbone interact. energy: -2.354 local terms energy: -201.612346 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -34.874 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -665.561360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.561360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.561360 (E_RNA) where: Base-Base interactions energy: -470.014 where: short stacking energy: -211.185 Base-Backbone interact. energy: -0.350 local terms energy: -195.197697 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -648.202111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.202111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.202111 (E_RNA) where: Base-Base interactions energy: -454.489 where: short stacking energy: -201.317 Base-Backbone interact. energy: 0.065 local terms energy: -193.778277 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -616.088358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.088358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.088358 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -183.439 Base-Backbone interact. energy: -2.092 local terms energy: -181.396459 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -45.784 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: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -612.393135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.393135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.393135 (E_RNA) where: Base-Base interactions energy: -445.696 where: short stacking energy: -185.941 Base-Backbone interact. energy: 1.114 local terms energy: -167.811048 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -44.056 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -466.863382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.863382 (E_RNA) where: Base-Base interactions energy: -299.419 where: short stacking energy: -145.816 Base-Backbone interact. energy: -0.237 local terms energy: -167.207746 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -27.584 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: 220 Temperature: 1.250000 Total energy: -451.685297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.685297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.685297 (E_RNA) where: Base-Base interactions energy: -301.742 where: short stacking energy: -133.389 Base-Backbone interact. energy: -1.231 local terms energy: -148.712162 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -431.767283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.767283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.767283 (E_RNA) where: Base-Base interactions energy: -287.505 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.333 local terms energy: -143.928861 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -196.645512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.645512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.645512 (E_RNA) where: Base-Base interactions energy: -83.585 where: short stacking energy: -68.563 Base-Backbone interact. energy: -1.309 local terms energy: -111.751607 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -718.552258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.552258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.552258 (E_RNA) where: Base-Base interactions energy: -482.073 where: short stacking energy: -221.950 Base-Backbone interact. energy: -1.638 local terms energy: -234.841513 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -32.436 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -673.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.757387 (E_RNA) where: Base-Base interactions energy: -458.713 where: short stacking energy: -201.621 Base-Backbone interact. energy: 0.897 local terms energy: -215.941115 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -668.629080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.629080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.629080 (E_RNA) where: Base-Base interactions energy: -453.051 where: short stacking energy: -206.368 Base-Backbone interact. energy: -1.994 local terms energy: -213.584492 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -33.996 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -662.278853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.278853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.278853 (E_RNA) where: Base-Base interactions energy: -471.801 where: short stacking energy: -186.210 Base-Backbone interact. energy: -2.661 local terms energy: -187.816190 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -42.742 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: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -612.332023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.332023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.332023 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -182.922 Base-Backbone interact. energy: -2.032 local terms energy: -180.686804 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -51.808 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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -612.059155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059155 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -175.386 Base-Backbone interact. energy: -1.677 local terms energy: -184.007929 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -502.863499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.863499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.863499 (E_RNA) where: Base-Base interactions energy: -343.642 where: short stacking energy: -144.364 Base-Backbone interact. energy: -1.686 local terms energy: -157.535757 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -479.287469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.287469 (E_RNA) where: Base-Base interactions energy: -296.270 where: short stacking energy: -134.010 Base-Backbone interact. energy: -0.273 local terms energy: -182.745126 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -34.464 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: 221 Temperature: 1.300000 Total energy: -464.448376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.448376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448376 (E_RNA) where: Base-Base interactions energy: -311.246 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.419 local terms energy: -152.783493 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -187.657594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.657594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.657594 (E_RNA) where: Base-Base interactions energy: -81.075 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.459 local terms energy: -106.123045 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: 2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -717.563734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.563734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.563734 (E_RNA) where: Base-Base interactions energy: -481.787 where: short stacking energy: -206.970 Base-Backbone interact. energy: 0.526 local terms energy: -236.302412 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -34.855 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: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -677.502152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.502152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.502152 (E_RNA) where: Base-Base interactions energy: -475.183 where: short stacking energy: -208.760 Base-Backbone interact. energy: -0.804 local terms energy: -201.515178 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -656.949965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.949965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.949965 (E_RNA) where: Base-Base interactions energy: -451.235 where: short stacking energy: -201.570 Base-Backbone interact. energy: -0.355 local terms energy: -205.359684 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -64.896 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: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -658.161415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.161415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.161415 (E_RNA) where: Base-Base interactions energy: -452.094 where: short stacking energy: -193.080 Base-Backbone interact. energy: 0.648 local terms energy: -206.715293 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -52.424 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: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -617.796578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.796578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.796578 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -195.795 Base-Backbone interact. energy: -2.831 local terms energy: -175.541428 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -584.365331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365331 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.931 local terms energy: -178.537146 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -515.687177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.687177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.687177 (E_RNA) where: Base-Base interactions energy: -353.408 where: short stacking energy: -155.833 Base-Backbone interact. energy: -1.788 local terms energy: -160.491756 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -466.241427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.241427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.241427 (E_RNA) where: Base-Base interactions energy: -302.882 where: short stacking energy: -136.265 Base-Backbone interact. energy: -1.491 local terms energy: -161.868712 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -414.975036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.975036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.975036 (E_RNA) where: Base-Base interactions energy: -283.899 where: short stacking energy: -126.458 Base-Backbone interact. energy: -0.767 local terms energy: -130.308910 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -254.420967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.420967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.420967 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -72.116 Base-Backbone interact. energy: -1.376 local terms energy: -105.034023 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -10.499 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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -719.817893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.817893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.817893 (E_RNA) where: Base-Base interactions energy: -498.159 where: short stacking energy: -207.282 Base-Backbone interact. energy: -0.601 local terms energy: -221.057558 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -685.250363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.250363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.250363 (E_RNA) where: Base-Base interactions energy: -479.062 where: short stacking energy: -220.040 Base-Backbone interact. energy: -0.185 local terms energy: -206.004058 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -60.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -666.966130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.966130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.966130 (E_RNA) where: Base-Base interactions energy: -459.349 where: short stacking energy: -202.491 Base-Backbone interact. energy: -0.655 local terms energy: -206.962969 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -22.145 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -626.759929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.759929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.759929 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -177.959 Base-Backbone interact. energy: -1.001 local terms energy: -195.501634 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -52.731 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -651.121656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.121656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.121656 (E_RNA) where: Base-Base interactions energy: -454.596 where: short stacking energy: -196.015 Base-Backbone interact. energy: -0.893 local terms energy: -195.632211 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -578.516287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516287 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -177.933 Base-Backbone interact. energy: 0.527 local terms energy: -179.127459 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -508.046189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.046189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.046189 (E_RNA) where: Base-Base interactions energy: -342.531 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.835 local terms energy: -164.680472 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -457.904533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.904533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.904533 (E_RNA) where: Base-Base interactions energy: -298.366 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.786 local terms energy: -158.753367 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -452.987638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.987638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.987638 (E_RNA) where: Base-Base interactions energy: -296.649 where: short stacking energy: -136.605 Base-Backbone interact. energy: -1.303 local terms energy: -155.035613 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -24.744 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -298.713863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.713863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.713863 (E_RNA) where: Base-Base interactions energy: -177.264 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.682 local terms energy: -120.767705 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -702.076614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.076614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.076614 (E_RNA) where: Base-Base interactions energy: -491.293 where: short stacking energy: -205.383 Base-Backbone interact. energy: -0.628 local terms energy: -210.155833 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -692.286463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.286463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.286463 (E_RNA) where: Base-Base interactions energy: -484.505 where: short stacking energy: -209.614 Base-Backbone interact. energy: -0.196 local terms energy: -207.584711 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -695.004983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.004983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.004983 (E_RNA) where: Base-Base interactions energy: -480.341 where: short stacking energy: -207.372 Base-Backbone interact. energy: -2.149 local terms energy: -212.514654 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -66.795 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: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -632.357813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.357813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.357813 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -186.614 Base-Backbone interact. energy: -1.129 local terms energy: -201.334066 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -641.722126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.722126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.722126 (E_RNA) where: Base-Base interactions energy: -441.636 where: short stacking energy: -194.576 Base-Backbone interact. energy: -0.408 local terms energy: -199.677782 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -562.655632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655632 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.619 local terms energy: -164.938838 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -475.369504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.369504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.369504 (E_RNA) where: Base-Base interactions energy: -310.912 where: short stacking energy: -142.849 Base-Backbone interact. energy: 0.454 local terms energy: -164.911589 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -35.436 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: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -530.188328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.188328 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -145.993 Base-Backbone interact. energy: -2.514 local terms energy: -162.003935 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -435.704175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.704175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.704175 (E_RNA) where: Base-Base interactions energy: -291.451 where: short stacking energy: -133.851 Base-Backbone interact. energy: 0.004 local terms energy: -144.257372 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -304.811653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.811653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.811653 (E_RNA) where: Base-Base interactions energy: -196.006 where: short stacking energy: -106.407 Base-Backbone interact. energy: 0.470 local terms energy: -109.275191 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -14.960 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: 225 Temperature: 0.900000 Total energy: -709.184248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.184248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.184248 (E_RNA) where: Base-Base interactions energy: -492.514 where: short stacking energy: -219.190 Base-Backbone interact. energy: 0.741 local terms energy: -217.411563 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -680.762589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.762589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.762589 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -192.493 Base-Backbone interact. energy: 0.053 local terms energy: -209.510741 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -25.266 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -654.194266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.194266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.194266 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -196.954 Base-Backbone interact. energy: -0.489 local terms energy: -208.832054 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -635.299518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.299518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.299518 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -182.601 Base-Backbone interact. energy: -1.395 local terms energy: -190.019923 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -634.863222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.863222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.863222 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -188.812 Base-Backbone interact. energy: -0.638 local terms energy: -199.224365 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.470002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.470002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470002 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.153 local terms energy: -188.705619 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -45.793 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -490.601323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.601323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.601323 (E_RNA) where: Base-Base interactions energy: -321.755 where: short stacking energy: -137.235 Base-Backbone interact. energy: 0.118 local terms energy: -168.964517 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -473.242370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242370 (E_RNA) where: Base-Base interactions energy: -307.647 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.433 local terms energy: -165.162248 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -504.158566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.158566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158566 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -140.925 Base-Backbone interact. energy: 0.562 local terms energy: -152.197966 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -30.279 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -316.964164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.964164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.964164 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -102.949 Base-Backbone interact. energy: -1.454 local terms energy: -125.874719 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -691.388819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.388819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.388819 (E_RNA) where: Base-Base interactions energy: -476.954 where: short stacking energy: -199.195 Base-Backbone interact. energy: -0.696 local terms energy: -213.738447 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -31.628 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -685.738798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.738798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.738798 (E_RNA) where: Base-Base interactions energy: -476.727 where: short stacking energy: -206.381 Base-Backbone interact. energy: -0.855 local terms energy: -208.157007 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -653.818571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.818571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.818571 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -205.482 Base-Backbone interact. energy: -2.239 local terms energy: -208.256995 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -649.082260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.082260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.082260 (E_RNA) where: Base-Base interactions energy: -447.623 where: short stacking energy: -180.670 Base-Backbone interact. energy: -1.237 local terms energy: -200.222275 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -50.902 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: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -631.005641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.005641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.005641 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -182.517 Base-Backbone interact. energy: -1.751 local terms energy: -203.888683 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -54.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -553.203536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.203536 (E_RNA) where: Base-Base interactions energy: -389.337 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.814 local terms energy: -163.051924 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -465.054050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.054050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054050 (E_RNA) where: Base-Base interactions energy: -303.391 where: short stacking energy: -143.608 Base-Backbone interact. energy: -1.069 local terms energy: -160.593653 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -32.570 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -458.170948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.170948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.170948 (E_RNA) where: Base-Base interactions energy: -298.796 where: short stacking energy: -132.196 Base-Backbone interact. energy: -1.260 local terms energy: -158.114949 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -463.434234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.434234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.434234 (E_RNA) where: Base-Base interactions energy: -317.493 where: short stacking energy: -120.151 Base-Backbone interact. energy: 3.252 local terms energy: -149.192525 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -23.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -322.429409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.429409 (E_RNA) where: Base-Base interactions energy: -192.654 where: short stacking energy: -100.881 Base-Backbone interact. energy: 3.993 local terms energy: -133.767906 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -12.432 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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -670.666520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.666520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.666520 (E_RNA) where: Base-Base interactions energy: -462.113 where: short stacking energy: -199.941 Base-Backbone interact. energy: -0.890 local terms energy: -207.663855 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -27.064 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -688.684125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.684125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.684125 (E_RNA) where: Base-Base interactions energy: -480.334 where: short stacking energy: -213.803 Base-Backbone interact. energy: -0.014 local terms energy: -208.336606 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -63.226 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: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -643.220565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.220565 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -199.039 Base-Backbone interact. energy: -0.216 local terms energy: -203.361684 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -23.561 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: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -653.889268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.889268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.889268 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -181.258 Base-Backbone interact. energy: -3.050 local terms energy: -203.839327 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -53.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -617.149206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.149206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.149206 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -180.602 Base-Backbone interact. energy: -1.191 local terms energy: -179.685876 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -558.550072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.550072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550072 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.613 local terms energy: -175.559043 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -35.706 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: 227 Temperature: 1.200000 Total energy: -482.677479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.677479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.677479 (E_RNA) where: Base-Base interactions energy: -307.872 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.666 local terms energy: -174.139917 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -475.214742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.214742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.214742 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.904 local terms energy: -156.553648 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -415.838855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.838855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.838855 (E_RNA) where: Base-Base interactions energy: -258.437 where: short stacking energy: -111.434 Base-Backbone interact. energy: 2.505 local terms energy: -159.907078 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -323.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.650781 (E_RNA) where: Base-Base interactions energy: -201.880 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.776 local terms energy: -120.995265 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -703.753977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.753977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.753977 (E_RNA) where: Base-Base interactions energy: -484.513 where: short stacking energy: -215.711 Base-Backbone interact. energy: -0.490 local terms energy: -218.750687 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -60.061 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -663.660848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.660848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.660848 (E_RNA) where: Base-Base interactions energy: -454.095 where: short stacking energy: -204.992 Base-Backbone interact. energy: -1.163 local terms energy: -208.402874 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -648.362709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.362709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.362709 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -195.746 Base-Backbone interact. energy: -1.895 local terms energy: -214.857081 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -62.487 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -665.598055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.598055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.598055 (E_RNA) where: Base-Base interactions energy: -462.658 where: short stacking energy: -196.896 Base-Backbone interact. energy: -1.935 local terms energy: -201.005429 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -624.987599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.987599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.987599 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -180.834 Base-Backbone interact. energy: -1.413 local terms energy: -186.161124 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -573.881758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881758 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -166.808 Base-Backbone interact. energy: 0.505 local terms energy: -177.159251 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -512.579517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.579517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.579517 (E_RNA) where: Base-Base interactions energy: -362.849 where: short stacking energy: -153.880 Base-Backbone interact. energy: 7.514 local terms energy: -157.244421 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -451.051952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.051952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.051952 (E_RNA) where: Base-Base interactions energy: -310.408 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.390 local terms energy: -140.254607 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -25.093 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: 228 Temperature: 1.300000 Total energy: -414.038545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.038545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038545 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -112.858 Base-Backbone interact. energy: -0.389 local terms energy: -142.834061 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -318.360734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.360734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.360734 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -79.048 Base-Backbone interact. energy: 1.810 local terms energy: -137.503251 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -715.128007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.128007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.128007 (E_RNA) where: Base-Base interactions energy: -496.973 where: short stacking energy: -222.232 Base-Backbone interact. energy: -1.153 local terms energy: -217.001859 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -681.408053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.408053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.408053 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -199.974 Base-Backbone interact. energy: -1.660 local terms energy: -204.591543 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -648.256567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.256567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.256567 (E_RNA) where: Base-Base interactions energy: -447.795 where: short stacking energy: -205.899 Base-Backbone interact. energy: -0.734 local terms energy: -199.727151 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -26.660 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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -658.171631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.171631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.171631 (E_RNA) where: Base-Base interactions energy: -449.778 where: short stacking energy: -189.422 Base-Backbone interact. energy: 1.496 local terms energy: -209.889882 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -50.373 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: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -642.741226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.741226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.741226 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -183.280 Base-Backbone interact. energy: 0.252 local terms energy: -206.799945 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -48.420 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -576.556647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.556647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.556647 (E_RNA) where: Base-Base interactions energy: -407.159 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.049 local terms energy: -169.348202 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -554.217598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.217598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217598 (E_RNA) where: Base-Base interactions energy: -392.894 where: short stacking energy: -151.425 Base-Backbone interact. energy: 1.370 local terms energy: -162.693628 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -452.331240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.331240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.331240 (E_RNA) where: Base-Base interactions energy: -292.006 where: short stacking energy: -125.200 Base-Backbone interact. energy: -1.135 local terms energy: -159.190652 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -441.480001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.480001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.480001 (E_RNA) where: Base-Base interactions energy: -288.905 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.585 local terms energy: -151.989433 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -299.539782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.539782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.539782 (E_RNA) where: Base-Base interactions energy: -168.917 where: short stacking energy: -82.456 Base-Backbone interact. energy: -1.683 local terms energy: -128.940198 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -700.748860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.748860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.748860 (E_RNA) where: Base-Base interactions energy: -483.180 where: short stacking energy: -210.215 Base-Backbone interact. energy: -0.066 local terms energy: -217.502677 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -676.943299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.943299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.943299 (E_RNA) where: Base-Base interactions energy: -470.052 where: short stacking energy: -213.095 Base-Backbone interact. energy: -0.341 local terms energy: -206.550348 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -661.608865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.608865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.608865 (E_RNA) where: Base-Base interactions energy: -445.971 where: short stacking energy: -197.112 Base-Backbone interact. energy: -1.428 local terms energy: -214.210093 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -60.032 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -666.516088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.516088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.516088 (E_RNA) where: Base-Base interactions energy: -471.832 where: short stacking energy: -185.031 Base-Backbone interact. energy: -1.186 local terms energy: -193.497405 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -56.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -574.604480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604480 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.894 local terms energy: -177.132025 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -44.243 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -617.755324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.755324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.755324 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -178.116 Base-Backbone interact. energy: -1.790 local terms energy: -180.926756 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -51.194 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -570.454797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.454797 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -174.328 Base-Backbone interact. energy: -1.033 local terms energy: -166.669697 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -44.354 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -464.008645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.008645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.008645 (E_RNA) where: Base-Base interactions energy: -320.447 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.494 local terms energy: -143.067161 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -30.836 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: 230 Temperature: 1.300000 Total energy: -445.301815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.301815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.301815 (E_RNA) where: Base-Base interactions energy: -313.139 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.760 local terms energy: -131.402904 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -289.845599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.845599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.845599 (E_RNA) where: Base-Base interactions energy: -169.405 where: short stacking energy: -85.085 Base-Backbone interact. energy: 0.792 local terms energy: -121.232574 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -700.979159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.979159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.979159 (E_RNA) where: Base-Base interactions energy: -476.418 where: short stacking energy: -228.684 Base-Backbone interact. energy: -0.877 local terms energy: -223.684146 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -665.031004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.031004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.031004 (E_RNA) where: Base-Base interactions energy: -452.461 where: short stacking energy: -211.669 Base-Backbone interact. energy: -1.400 local terms energy: -211.169124 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -654.044240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.044240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.044240 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -202.216 Base-Backbone interact. energy: 1.642 local terms energy: -206.055231 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -676.355136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.355136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.355136 (E_RNA) where: Base-Base interactions energy: -478.589 where: short stacking energy: -194.622 Base-Backbone interact. energy: -0.582 local terms energy: -197.183427 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -53.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -594.288404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.288404 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -174.917 Base-Backbone interact. energy: 0.060 local terms energy: -186.950077 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -600.507001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.507001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.507001 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -179.757 Base-Backbone interact. energy: -0.918 local terms energy: -177.607281 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -50.209 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -546.196317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.196317 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -168.643 Base-Backbone interact. energy: 3.895 local terms energy: -156.157759 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -43.582 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -453.464502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.464502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.464502 (E_RNA) where: Base-Base interactions energy: -298.794 where: short stacking energy: -127.186 Base-Backbone interact. energy: 0.789 local terms energy: -155.459210 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -429.516398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.516398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.516398 (E_RNA) where: Base-Base interactions energy: -294.215 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.085 local terms energy: -135.215826 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -25.464 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: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -284.241008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.241008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.241008 (E_RNA) where: Base-Base interactions energy: -163.341 where: short stacking energy: -90.821 Base-Backbone interact. energy: 0.847 local terms energy: -121.747801 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -13.069 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -705.368138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.368138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.368138 (E_RNA) where: Base-Base interactions energy: -475.578 where: short stacking energy: -218.837 Base-Backbone interact. energy: -0.302 local terms energy: -229.488786 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -64.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -672.433140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.433140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.433140 (E_RNA) where: Base-Base interactions energy: -460.669 where: short stacking energy: -209.914 Base-Backbone interact. energy: -1.451 local terms energy: -210.313324 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -664.711660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.711660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.711660 (E_RNA) where: Base-Base interactions energy: -453.164 where: short stacking energy: -197.933 Base-Backbone interact. energy: -0.143 local terms energy: -211.404231 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -56.904 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: 232 Temperature: 1.050000 Total energy: -654.923378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.923378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.923378 (E_RNA) where: Base-Base interactions energy: -453.840 where: short stacking energy: -193.897 Base-Backbone interact. energy: 1.204 local terms energy: -202.286543 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -612.980858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.980858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.980858 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -188.710 Base-Backbone interact. energy: -0.632 local terms energy: -194.219377 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -46.714 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: 232 Temperature: 1.150000 Total energy: -583.412342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412342 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -169.160 Base-Backbone interact. energy: -1.122 local terms energy: -172.549431 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -538.007368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.007368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007368 (E_RNA) where: Base-Base interactions energy: -375.319 where: short stacking energy: -155.864 Base-Backbone interact. energy: -1.579 local terms energy: -161.108847 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -468.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.244853 (E_RNA) where: Base-Base interactions energy: -313.478 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.929 local terms energy: -153.838441 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -27.190 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: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -432.538946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.538946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.538946 (E_RNA) where: Base-Base interactions energy: -293.634 where: short stacking energy: -125.148 Base-Backbone interact. energy: -0.570 local terms energy: -138.334187 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -31.085 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -280.706593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.706593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.706593 (E_RNA) where: Base-Base interactions energy: -153.100 where: short stacking energy: -89.640 Base-Backbone interact. energy: 1.396 local terms energy: -129.002364 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -706.848217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.848217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.848217 (E_RNA) where: Base-Base interactions energy: -484.785 where: short stacking energy: -218.543 Base-Backbone interact. energy: -1.415 local terms energy: -220.648211 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -693.294442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.294442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.294442 (E_RNA) where: Base-Base interactions energy: -472.446 where: short stacking energy: -205.499 Base-Backbone interact. energy: -0.399 local terms energy: -220.449480 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -57.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -664.469051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.469051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.469051 (E_RNA) where: Base-Base interactions energy: -464.641 where: short stacking energy: -207.306 Base-Backbone interact. energy: -0.063 local terms energy: -199.765898 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -649.774508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.774508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.774508 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -197.543 Base-Backbone interact. energy: -0.853 local terms energy: -197.025533 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -29.136 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -611.085833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.085833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.085833 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -178.929 Base-Backbone interact. energy: -1.475 local terms energy: -187.068969 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -576.019262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019262 (E_RNA) where: Base-Base interactions energy: -398.018 where: short stacking energy: -181.276 Base-Backbone interact. energy: -0.835 local terms energy: -177.165684 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -543.631790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631790 (E_RNA) where: Base-Base interactions energy: -370.331 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.114 local terms energy: -173.186761 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -496.719361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.719361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.719361 (E_RNA) where: Base-Base interactions energy: -332.858 where: short stacking energy: -160.904 Base-Backbone interact. energy: 0.018 local terms energy: -163.879000 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -34.618 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -19.864 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -442.715163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.715163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.715163 (E_RNA) where: Base-Base interactions energy: -292.216 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.337 local terms energy: -150.162203 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -302.303816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.303816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.303816 (E_RNA) where: Base-Base interactions energy: -153.137 where: short stacking energy: -84.468 Base-Backbone interact. energy: -1.244 local terms energy: -147.922574 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.773 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -711.087729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.087729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.087729 (E_RNA) where: Base-Base interactions energy: -488.777 where: short stacking energy: -219.384 Base-Backbone interact. energy: -0.997 local terms energy: -221.313583 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -60.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -697.555896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.555896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.555896 (E_RNA) where: Base-Base interactions energy: -479.590 where: short stacking energy: -209.398 Base-Backbone interact. energy: -0.166 local terms energy: -217.799944 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -27.367 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -655.707652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.707652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.707652 (E_RNA) where: Base-Base interactions energy: -454.816 where: short stacking energy: -192.193 Base-Backbone interact. energy: 0.168 local terms energy: -201.060250 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -639.521976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.521976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.521976 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -189.924 Base-Backbone interact. energy: -0.995 local terms energy: -199.565338 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -620.423289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.423289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.423289 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -184.955 Base-Backbone interact. energy: -0.230 local terms energy: -198.583788 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -597.144431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.144431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.144431 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -174.789 Base-Backbone interact. energy: -1.435 local terms energy: -180.929786 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -22.465 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: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -562.738198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.738198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738198 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.973 local terms energy: -188.231674 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -46.141 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: 234 Temperature: 1.250000 Total energy: -460.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.867255 (E_RNA) where: Base-Base interactions energy: -313.203 where: short stacking energy: -142.320 Base-Backbone interact. energy: -1.174 local terms energy: -146.490114 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -38.619 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -432.204959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.204959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.204959 (E_RNA) where: Base-Base interactions energy: -289.566 where: short stacking energy: -131.736 Base-Backbone interact. energy: 1.034 local terms energy: -143.673251 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -27.139 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -289.093846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.093846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.093846 (E_RNA) where: Base-Base interactions energy: -145.137 where: short stacking energy: -84.077 Base-Backbone interact. energy: -0.605 local terms energy: -143.351428 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -712.845254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.845254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.845254 (E_RNA) where: Base-Base interactions energy: -498.423 where: short stacking energy: -205.171 Base-Backbone interact. energy: -0.315 local terms energy: -214.106520 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -688.270125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.270125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.270125 (E_RNA) where: Base-Base interactions energy: -475.010 where: short stacking energy: -210.785 Base-Backbone interact. energy: -0.564 local terms energy: -212.695860 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -60.462 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -636.490707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.490707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.490707 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -183.748 Base-Backbone interact. energy: -1.471 local terms energy: -196.041665 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -614.683036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.683036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.683036 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -184.269 Base-Backbone interact. energy: -0.539 local terms energy: -190.149846 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -647.700813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.700813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.700813 (E_RNA) where: Base-Base interactions energy: -457.294 where: short stacking energy: -200.883 Base-Backbone interact. energy: 1.960 local terms energy: -192.366299 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -567.411632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411632 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -167.471 Base-Backbone interact. energy: 2.954 local terms energy: -174.046356 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -552.177845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177845 (E_RNA) where: Base-Base interactions energy: -379.570 where: short stacking energy: -149.311 Base-Backbone interact. energy: -1.863 local terms energy: -170.744718 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -460.907748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.907748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.907748 (E_RNA) where: Base-Base interactions energy: -299.584 where: short stacking energy: -132.038 Base-Backbone interact. energy: -2.255 local terms energy: -159.069583 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -32.305 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: 235 Temperature: 1.300000 Total energy: -446.137382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.137382 (E_RNA) where: Base-Base interactions energy: -295.410 where: short stacking energy: -139.120 Base-Backbone interact. energy: -1.769 local terms energy: -148.958380 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -23.771 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -319.481562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.481562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481562 (E_RNA) where: Base-Base interactions energy: -182.539 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.300 local terms energy: -136.643154 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -702.666077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.666077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.666077 (E_RNA) where: Base-Base interactions energy: -493.004 where: short stacking energy: -219.395 Base-Backbone interact. energy: -0.415 local terms energy: -209.246556 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -60.275 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -707.629901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.629901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.629901 (E_RNA) where: Base-Base interactions energy: -488.038 where: short stacking energy: -215.060 Base-Backbone interact. energy: -0.020 local terms energy: -219.572282 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -636.466877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.466877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.466877 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -195.319 Base-Backbone interact. energy: -2.266 local terms energy: -188.755613 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -47.093 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: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -615.998826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.998826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.998826 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -186.834 Base-Backbone interact. energy: -2.795 local terms energy: -182.286007 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -582.496018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496018 (E_RNA) where: Base-Base interactions energy: -397.588 where: short stacking energy: -165.738 Base-Backbone interact. energy: -2.366 local terms energy: -182.541975 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -44.100 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -591.277677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.277677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277677 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -186.226 Base-Backbone interact. energy: 5.523 local terms energy: -177.744334 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -31.009 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -545.358210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358210 (E_RNA) where: Base-Base interactions energy: -374.148 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.510 local terms energy: -170.700355 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -476.555489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.555489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.555489 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -140.221 Base-Backbone interact. energy: -0.935 local terms energy: -155.679418 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -440.009258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.009258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.009258 (E_RNA) where: Base-Base interactions energy: -279.505 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.331 local terms energy: -160.173866 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -314.013716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.013716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.013716 (E_RNA) where: Base-Base interactions energy: -186.273 where: short stacking energy: -105.235 Base-Backbone interact. energy: 0.408 local terms energy: -128.149311 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -711.465956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.465956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.465956 (E_RNA) where: Base-Base interactions energy: -496.162 where: short stacking energy: -219.454 Base-Backbone interact. energy: -1.544 local terms energy: -213.760231 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -696.958139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.958139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.958139 (E_RNA) where: Base-Base interactions energy: -484.050 where: short stacking energy: -207.100 Base-Backbone interact. energy: -0.980 local terms energy: -211.927661 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -58.302 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -675.468896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.468896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.468896 (E_RNA) where: Base-Base interactions energy: -466.584 where: short stacking energy: -211.785 Base-Backbone interact. energy: -0.080 local terms energy: -208.805149 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -632.010375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.010375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.010375 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -180.394 Base-Backbone interact. energy: 0.912 local terms energy: -194.212101 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -625.593998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.593998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.593998 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -184.719 Base-Backbone interact. energy: -3.164 local terms energy: -188.808893 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -44.847 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: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -563.432431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.432431 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -165.973 Base-Backbone interact. energy: -3.340 local terms energy: -178.493562 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -561.067115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067115 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -151.626 Base-Backbone interact. energy: 0.217 local terms energy: -163.774583 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -38.384 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -460.715850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715850 (E_RNA) where: Base-Base interactions energy: -307.602 where: short stacking energy: -141.272 Base-Backbone interact. energy: -1.494 local terms energy: -151.619475 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -27.778 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -438.281794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.281794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.281794 (E_RNA) where: Base-Base interactions energy: -301.719 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.670 local terms energy: -135.893480 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -27.386 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -295.413999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.413999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.413999 (E_RNA) where: Base-Base interactions energy: -184.918 where: short stacking energy: -99.330 Base-Backbone interact. energy: -0.326 local terms energy: -110.170361 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -713.255690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.255690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.255690 (E_RNA) where: Base-Base interactions energy: -483.936 where: short stacking energy: -214.556 Base-Backbone interact. energy: 3.449 local terms energy: -232.768672 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -64.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -706.727705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.727705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.727705 (E_RNA) where: Base-Base interactions energy: -482.148 where: short stacking energy: -206.267 Base-Backbone interact. energy: -0.107 local terms energy: -224.473377 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -649.927793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.927793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.927793 (E_RNA) where: Base-Base interactions energy: -447.674 where: short stacking energy: -176.783 Base-Backbone interact. energy: -1.735 local terms energy: -200.518312 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -54.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -648.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.712814 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -201.952 Base-Backbone interact. energy: -0.324 local terms energy: -200.533773 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -56.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -597.304010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304010 (E_RNA) where: Base-Base interactions energy: -424.462 where: short stacking energy: -186.475 Base-Backbone interact. energy: -1.545 local terms energy: -171.297027 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -597.671854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.671854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.671854 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -170.436 Base-Backbone interact. energy: -1.014 local terms energy: -191.665432 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -48.091 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: 238 Temperature: 1.200000 Total energy: -566.003640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.003640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.003640 (E_RNA) where: Base-Base interactions energy: -382.520 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.287 local terms energy: -183.196709 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -40.890 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -466.324211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.324211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.324211 (E_RNA) where: Base-Base interactions energy: -317.547 where: short stacking energy: -146.232 Base-Backbone interact. energy: 0.080 local terms energy: -148.857861 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -32.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -474.309820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.309820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.309820 (E_RNA) where: Base-Base interactions energy: -313.344 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.869 local terms energy: -160.096642 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -22.656 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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -361.131921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.131921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.131921 (E_RNA) where: Base-Base interactions energy: -217.621 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.026 local terms energy: -143.484857 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -713.529663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.529663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.529663 (E_RNA) where: Base-Base interactions energy: -496.732 where: short stacking energy: -224.221 Base-Backbone interact. energy: -2.338 local terms energy: -214.459043 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -713.579683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.579683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.579683 (E_RNA) where: Base-Base interactions energy: -501.329 where: short stacking energy: -219.264 Base-Backbone interact. energy: -0.021 local terms energy: -212.230224 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -66.600 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -648.575799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.575799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.575799 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -178.416 Base-Backbone interact. energy: -0.221 local terms energy: -198.387496 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -28.713 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -654.746145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.746145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.746145 (E_RNA) where: Base-Base interactions energy: -454.216 where: short stacking energy: -202.760 Base-Backbone interact. energy: -0.738 local terms energy: -199.792535 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -615.651419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.651419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.651419 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -182.745 Base-Backbone interact. energy: -1.475 local terms energy: -181.635765 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -616.187145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.187145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.187145 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -189.386 Base-Backbone interact. energy: 0.213 local terms energy: -182.356045 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -553.597054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597054 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.145 local terms energy: -178.890175 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -48.160 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -452.606434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.606434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.606434 (E_RNA) where: Base-Base interactions energy: -302.855 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.655 local terms energy: -149.095836 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -442.697389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.697389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.697389 (E_RNA) where: Base-Base interactions energy: -290.569 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.045 local terms energy: -152.083681 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -23.209 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -374.361018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.361018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.361018 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -106.904 Base-Backbone interact. energy: 0.192 local terms energy: -122.853427 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -710.004043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.004043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.004043 (E_RNA) where: Base-Base interactions energy: -484.353 where: short stacking energy: -204.652 Base-Backbone interact. energy: -1.215 local terms energy: -224.436012 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -62.231 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -697.767917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.767917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.767917 (E_RNA) where: Base-Base interactions energy: -475.370 where: short stacking energy: -214.193 Base-Backbone interact. energy: -0.028 local terms energy: -222.369859 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -660.083518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.083518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.083518 (E_RNA) where: Base-Base interactions energy: -446.706 where: short stacking energy: -199.638 Base-Backbone interact. energy: -1.388 local terms energy: -211.989028 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -639.970905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.970905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.970905 (E_RNA) where: Base-Base interactions energy: -450.694 where: short stacking energy: -178.296 Base-Backbone interact. energy: -1.858 local terms energy: -187.418551 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -587.871456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.871456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871456 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.703 local terms energy: -173.976431 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -631.501041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.501041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.501041 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -174.610 Base-Backbone interact. energy: -3.135 local terms energy: -186.365030 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -464.624869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.624869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.624869 (E_RNA) where: Base-Base interactions energy: -308.052 where: short stacking energy: -146.121 Base-Backbone interact. energy: -0.549 local terms energy: -156.023901 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -27.862 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -546.269947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.269947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.269947 (E_RNA) where: Base-Base interactions energy: -370.986 where: short stacking energy: -165.852 Base-Backbone interact. energy: 2.845 local terms energy: -178.129353 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -439.116078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.116078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.116078 (E_RNA) where: Base-Base interactions energy: -284.453 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.537 local terms energy: -154.125476 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -376.661283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.661283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.661283 (E_RNA) where: Base-Base interactions energy: -236.230 where: short stacking energy: -101.776 Base-Backbone interact. energy: -0.785 local terms energy: -139.646890 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -20.392 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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -690.832692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.832692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.832692 (E_RNA) where: Base-Base interactions energy: -490.080 where: short stacking energy: -200.229 Base-Backbone interact. energy: 0.660 local terms energy: -201.413111 where: bonds (distance) C4'-P energy: -38.961 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -694.872465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.872465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.872465 (E_RNA) where: Base-Base interactions energy: -480.941 where: short stacking energy: -218.830 Base-Backbone interact. energy: -2.208 local terms energy: -211.724020 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -68.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -661.567181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.567181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.567181 (E_RNA) where: Base-Base interactions energy: -454.938 where: short stacking energy: -189.930 Base-Backbone interact. energy: -1.002 local terms energy: -205.626872 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -51.621 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -638.060215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.060215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.060215 (E_RNA) where: Base-Base interactions energy: -453.665 where: short stacking energy: -175.159 Base-Backbone interact. energy: 0.535 local terms energy: -184.930081 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -37.272 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -616.331478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.331478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.331478 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.891 local terms energy: -184.875342 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -43.721 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -616.544702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.544702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.544702 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -169.591 Base-Backbone interact. energy: 0.628 local terms energy: -207.802090 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -513.176242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.176242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.176242 (E_RNA) where: Base-Base interactions energy: -338.981 where: short stacking energy: -146.695 Base-Backbone interact. energy: -2.248 local terms energy: -171.947320 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -503.991899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.991899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.991899 (E_RNA) where: Base-Base interactions energy: -343.378 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.772 local terms energy: -159.841747 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -35.833 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -444.770589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.770589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.770589 (E_RNA) where: Base-Base interactions energy: -293.654 where: short stacking energy: -119.952 Base-Backbone interact. energy: -1.127 local terms energy: -149.989567 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -389.361964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.361964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.361964 (E_RNA) where: Base-Base interactions energy: -253.045 where: short stacking energy: -108.139 Base-Backbone interact. energy: 0.050 local terms energy: -136.367018 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -707.688515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.688515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.688515 (E_RNA) where: Base-Base interactions energy: -485.032 where: short stacking energy: -212.885 Base-Backbone interact. energy: -0.768 local terms energy: -221.887951 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -65.294 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -690.674312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.674312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.674312 (E_RNA) where: Base-Base interactions energy: -472.408 where: short stacking energy: -196.436 Base-Backbone interact. energy: -0.736 local terms energy: -217.531128 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -52.797 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -646.369537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.369537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.369537 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -193.641 Base-Backbone interact. energy: -1.230 local terms energy: -202.318107 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -52.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -666.816814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.816814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.816814 (E_RNA) where: Base-Base interactions energy: -481.805 where: short stacking energy: -184.510 Base-Backbone interact. energy: -2.129 local terms energy: -182.883725 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -41.441 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -628.081847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.081847 (E_RNA) where: Base-Base interactions energy: -440.424 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.569 local terms energy: -187.088594 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -601.765450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.765450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.765450 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -176.651 Base-Backbone interact. energy: -3.545 local terms energy: -182.271653 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.959 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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -519.830247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.830247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.830247 (E_RNA) where: Base-Base interactions energy: -349.713 where: short stacking energy: -148.516 Base-Backbone interact. energy: -0.256 local terms energy: -169.860530 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -475.461907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.461907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.461907 (E_RNA) where: Base-Base interactions energy: -318.855 where: short stacking energy: -146.332 Base-Backbone interact. energy: 0.461 local terms energy: -157.068294 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -483.603816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.603816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.603816 (E_RNA) where: Base-Base interactions energy: -320.593 where: short stacking energy: -152.150 Base-Backbone interact. energy: -3.637 local terms energy: -159.373316 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -430.775448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.775448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.775448 (E_RNA) where: Base-Base interactions energy: -287.448 where: short stacking energy: -128.018 Base-Backbone interact. energy: -1.509 local terms energy: -141.819027 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -27.153 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -705.535935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.535935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.535935 (E_RNA) where: Base-Base interactions energy: -485.157 where: short stacking energy: -215.908 Base-Backbone interact. energy: 0.316 local terms energy: -220.694776 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -711.744586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.744586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.744586 (E_RNA) where: Base-Base interactions energy: -498.243 where: short stacking energy: -211.132 Base-Backbone interact. energy: -0.205 local terms energy: -213.297132 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -665.267306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.267306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.267306 (E_RNA) where: Base-Base interactions energy: -451.101 where: short stacking energy: -204.678 Base-Backbone interact. energy: -2.120 local terms energy: -212.046375 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -665.813215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.813215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.813215 (E_RNA) where: Base-Base interactions energy: -485.761 where: short stacking energy: -190.556 Base-Backbone interact. energy: -1.581 local terms energy: -178.471575 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -619.553858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.553858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.553858 (E_RNA) where: Base-Base interactions energy: -438.538 where: short stacking energy: -173.298 Base-Backbone interact. energy: 0.283 local terms energy: -181.299214 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -596.133532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133532 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -176.150 Base-Backbone interact. energy: -1.306 local terms energy: -180.037569 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -52.909 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -501.799238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.799238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799238 (E_RNA) where: Base-Base interactions energy: -335.725 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.323 local terms energy: -165.751066 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -444.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.581278 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -121.369 Base-Backbone interact. energy: -1.014 local terms energy: -152.515734 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -28.697 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -463.400495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.400495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.400495 (E_RNA) where: Base-Base interactions energy: -309.210 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.743 local terms energy: -153.447542 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -425.379549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.379549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.379549 (E_RNA) where: Base-Base interactions energy: -279.098 where: short stacking energy: -138.365 Base-Backbone interact. energy: -1.265 local terms energy: -145.016705 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -31.372 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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -716.841302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.841302 (E_RNA) where: Base-Base interactions energy: -498.102 where: short stacking energy: -213.543 Base-Backbone interact. energy: -0.363 local terms energy: -218.376392 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -695.725246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.725246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.725246 (E_RNA) where: Base-Base interactions energy: -477.344 where: short stacking energy: -211.440 Base-Backbone interact. energy: -1.071 local terms energy: -217.309721 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -667.745405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.745405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.745405 (E_RNA) where: Base-Base interactions energy: -453.735 where: short stacking energy: -206.165 Base-Backbone interact. energy: -1.023 local terms energy: -212.987699 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -648.473102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.473102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.473102 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -184.522 Base-Backbone interact. energy: -1.315 local terms energy: -187.786449 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -658.074304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.074304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.074304 (E_RNA) where: Base-Base interactions energy: -468.908 where: short stacking energy: -178.232 Base-Backbone interact. energy: -0.667 local terms energy: -188.499320 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -590.398101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398101 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.370 local terms energy: -186.128817 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -512.076914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.076914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.076914 (E_RNA) where: Base-Base interactions energy: -352.055 where: short stacking energy: -160.831 Base-Backbone interact. energy: -1.846 local terms energy: -158.175972 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -448.692011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.692011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.692011 (E_RNA) where: Base-Base interactions energy: -300.048 where: short stacking energy: -139.754 Base-Backbone interact. energy: -1.609 local terms energy: -147.034975 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -435.151002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.151002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.151002 (E_RNA) where: Base-Base interactions energy: -294.515 where: short stacking energy: -145.366 Base-Backbone interact. energy: -1.517 local terms energy: -139.119578 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -427.032542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.032542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.032542 (E_RNA) where: Base-Base interactions energy: -281.073 where: short stacking energy: -124.819 Base-Backbone interact. energy: -1.208 local terms energy: -144.751601 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -22.835 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: 245 Temperature: 0.900000 Total energy: -723.301035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.301035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.301035 (E_RNA) where: Base-Base interactions energy: -497.965 where: short stacking energy: -209.115 Base-Backbone interact. energy: 0.461 local terms energy: -225.796760 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -60.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -690.192252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.192252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.192252 (E_RNA) where: Base-Base interactions energy: -469.350 where: short stacking energy: -210.919 Base-Backbone interact. energy: -0.430 local terms energy: -220.411973 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -67.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -671.777518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.777518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.777518 (E_RNA) where: Base-Base interactions energy: -465.399 where: short stacking energy: -198.244 Base-Backbone interact. energy: -1.460 local terms energy: -204.918899 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -56.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -629.990931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.990931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.990931 (E_RNA) where: Base-Base interactions energy: -450.368 where: short stacking energy: -197.367 Base-Backbone interact. energy: -1.652 local terms energy: -177.970360 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -625.532757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.532757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.532757 (E_RNA) where: Base-Base interactions energy: -447.939 where: short stacking energy: -179.177 Base-Backbone interact. energy: -2.179 local terms energy: -175.414486 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -43.000 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -589.346511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.346511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346511 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -172.650 Base-Backbone interact. energy: -1.002 local terms energy: -166.301621 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -491.723334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.723334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.723334 (E_RNA) where: Base-Base interactions energy: -330.486 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.248 local terms energy: -160.990180 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -36.035 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -455.731624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.731624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.731624 (E_RNA) where: Base-Base interactions energy: -294.753 where: short stacking energy: -132.487 Base-Backbone interact. energy: 0.046 local terms energy: -161.025234 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -32.805 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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -448.988967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.988967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.988967 (E_RNA) where: Base-Base interactions energy: -305.703 where: short stacking energy: -135.921 Base-Backbone interact. energy: -2.282 local terms energy: -141.003873 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -424.349594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.349594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.349594 (E_RNA) where: Base-Base interactions energy: -273.017 where: short stacking energy: -108.480 Base-Backbone interact. energy: -1.754 local terms energy: -149.578689 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -22.228 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -719.518313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.518313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.518313 (E_RNA) where: Base-Base interactions energy: -502.900 where: short stacking energy: -218.863 Base-Backbone interact. energy: -0.117 local terms energy: -216.501656 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -59.206 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -692.834866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.834866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.834866 (E_RNA) where: Base-Base interactions energy: -477.264 where: short stacking energy: -213.702 Base-Backbone interact. energy: -0.162 local terms energy: -215.408545 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -61.253 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -692.090614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.090614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.090614 (E_RNA) where: Base-Base interactions energy: -495.846 where: short stacking energy: -218.581 Base-Backbone interact. energy: -0.196 local terms energy: -196.048323 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -647.531988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.531988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.531988 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -191.932 Base-Backbone interact. energy: -1.949 local terms energy: -192.559138 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -644.082099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.082099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.082099 (E_RNA) where: Base-Base interactions energy: -470.777 where: short stacking energy: -186.635 Base-Backbone interact. energy: -1.355 local terms energy: -171.950061 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -614.939218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.939218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.939218 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -183.661 Base-Backbone interact. energy: -0.929 local terms energy: -176.161697 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -484.464367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.464367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.464367 (E_RNA) where: Base-Base interactions energy: -315.111 where: short stacking energy: -149.581 Base-Backbone interact. energy: -2.344 local terms energy: -167.009519 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -27.834 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -480.173914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.173914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.173914 (E_RNA) where: Base-Base interactions energy: -319.568 where: short stacking energy: -136.313 Base-Backbone interact. energy: 0.317 local terms energy: -160.922586 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -488.687732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.687732 (E_RNA) where: Base-Base interactions energy: -327.293 where: short stacking energy: -140.117 Base-Backbone interact. energy: 0.852 local terms energy: -162.246174 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -33.823 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -446.942112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.942112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.942112 (E_RNA) where: Base-Base interactions energy: -293.368 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.425 local terms energy: -153.148722 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -699.174156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.174156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.174156 (E_RNA) where: Base-Base interactions energy: -482.919 where: short stacking energy: -199.696 Base-Backbone interact. energy: -0.406 local terms energy: -215.849228 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -712.027147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.027147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.027147 (E_RNA) where: Base-Base interactions energy: -489.975 where: short stacking energy: -213.305 Base-Backbone interact. energy: -0.837 local terms energy: -221.214899 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -61.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -693.640240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.640240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.640240 (E_RNA) where: Base-Base interactions energy: -487.170 where: short stacking energy: -209.390 Base-Backbone interact. energy: -0.669 local terms energy: -205.800424 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -675.235195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.235195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.235195 (E_RNA) where: Base-Base interactions energy: -478.429 where: short stacking energy: -184.986 Base-Backbone interact. energy: -0.508 local terms energy: -196.298011 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -42.608 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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -640.216178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.216178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.216178 (E_RNA) where: Base-Base interactions energy: -457.732 where: short stacking energy: -196.082 Base-Backbone interact. energy: -0.817 local terms energy: -181.667552 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -616.808886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.808886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.808886 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.805 local terms energy: -182.749960 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -51.621 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -463.490279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.490279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.490279 (E_RNA) where: Base-Base interactions energy: -303.455 where: short stacking energy: -126.214 Base-Backbone interact. energy: 0.026 local terms energy: -160.061256 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -35.728 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -480.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.752809 (E_RNA) where: Base-Base interactions energy: -319.330 where: short stacking energy: -144.011 Base-Backbone interact. energy: -0.657 local terms energy: -160.765399 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -25.893 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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -459.766426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.766426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.766426 (E_RNA) where: Base-Base interactions energy: -306.680 where: short stacking energy: -137.121 Base-Backbone interact. energy: -2.623 local terms energy: -150.463396 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -411.368457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.368457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.368457 (E_RNA) where: Base-Base interactions energy: -279.240 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.905 local terms energy: -131.222970 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -22.703 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: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -704.028160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.028160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.028160 (E_RNA) where: Base-Base interactions energy: -489.662 where: short stacking energy: -220.570 Base-Backbone interact. energy: -0.094 local terms energy: -214.272219 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -68.395 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: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -690.333118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.333118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.333118 (E_RNA) where: Base-Base interactions energy: -471.836 where: short stacking energy: -197.766 Base-Backbone interact. energy: -1.512 local terms energy: -216.984871 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -697.958739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.958739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.958739 (E_RNA) where: Base-Base interactions energy: -477.899 where: short stacking energy: -211.072 Base-Backbone interact. energy: -0.436 local terms energy: -219.624514 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -654.283635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.283635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.283635 (E_RNA) where: Base-Base interactions energy: -465.283 where: short stacking energy: -176.990 Base-Backbone interact. energy: 3.496 local terms energy: -192.496667 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -646.133156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.133156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.133156 (E_RNA) where: Base-Base interactions energy: -459.395 where: short stacking energy: -180.673 Base-Backbone interact. energy: -1.831 local terms energy: -184.906540 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.241 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -606.388831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388831 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -182.437 Base-Backbone interact. energy: -0.973 local terms energy: -183.904122 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -481.622854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.622854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.622854 (E_RNA) where: Base-Base interactions energy: -301.776 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.656 local terms energy: -179.191596 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -462.170977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.170977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.170977 (E_RNA) where: Base-Base interactions energy: -298.566 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.762 local terms energy: -162.843272 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -28.675 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -436.041389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.041389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.041389 (E_RNA) where: Base-Base interactions energy: -288.807 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.907 local terms energy: -146.327060 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -28.007 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -425.686335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.686335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.686335 (E_RNA) where: Base-Base interactions energy: -278.980 where: short stacking energy: -121.548 Base-Backbone interact. energy: -1.679 local terms energy: -145.027476 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -699.831788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.831788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.831788 (E_RNA) where: Base-Base interactions energy: -483.882 where: short stacking energy: -223.762 Base-Backbone interact. energy: -0.740 local terms energy: -215.209855 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -69.039 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -720.396283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.396283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.396283 (E_RNA) where: Base-Base interactions energy: -509.957 where: short stacking energy: -210.703 Base-Backbone interact. energy: -0.410 local terms energy: -210.028494 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -57.100 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -683.012007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.012007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.012007 (E_RNA) where: Base-Base interactions energy: -478.887 where: short stacking energy: -211.648 Base-Backbone interact. energy: -1.085 local terms energy: -203.040343 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -654.749051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.749051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.749051 (E_RNA) where: Base-Base interactions energy: -458.112 where: short stacking energy: -179.746 Base-Backbone interact. energy: -1.545 local terms energy: -195.092062 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -52.429 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -643.817000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.817000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.817000 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -189.726 Base-Backbone interact. energy: -0.685 local terms energy: -195.190464 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.749 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -613.620404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620404 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -185.415 Base-Backbone interact. energy: -3.006 local terms energy: -174.867775 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -508.683710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.683710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.683710 (E_RNA) where: Base-Base interactions energy: -354.046 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.450 local terms energy: -154.187879 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -452.643931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.643931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.643931 (E_RNA) where: Base-Base interactions energy: -293.858 where: short stacking energy: -117.305 Base-Backbone interact. energy: -1.815 local terms energy: -156.970441 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -449.591686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.591686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.591686 (E_RNA) where: Base-Base interactions energy: -303.582 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.495 local terms energy: -145.514603 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -386.169938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.169938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.169938 (E_RNA) where: Base-Base interactions energy: -255.196 where: short stacking energy: -105.098 Base-Backbone interact. energy: -0.592 local terms energy: -130.381645 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -724.346025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.346025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.346025 (E_RNA) where: Base-Base interactions energy: -505.256 where: short stacking energy: -217.890 Base-Backbone interact. energy: -1.246 local terms energy: -217.844476 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -58.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -690.869794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.869794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.869794 (E_RNA) where: Base-Base interactions energy: -476.722 where: short stacking energy: -207.757 Base-Backbone interact. energy: -1.830 local terms energy: -212.318530 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -681.689610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.689610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.689610 (E_RNA) where: Base-Base interactions energy: -475.258 where: short stacking energy: -214.389 Base-Backbone interact. energy: -0.113 local terms energy: -206.318642 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -62.395 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -658.142451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.142451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.142451 (E_RNA) where: Base-Base interactions energy: -454.878 where: short stacking energy: -183.920 Base-Backbone interact. energy: -1.069 local terms energy: -202.195596 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -37.826 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -656.084650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.084650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.084650 (E_RNA) where: Base-Base interactions energy: -457.020 where: short stacking energy: -179.592 Base-Backbone interact. energy: -2.105 local terms energy: -196.959985 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -648.662975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.662975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.662975 (E_RNA) where: Base-Base interactions energy: -462.613 where: short stacking energy: -191.254 Base-Backbone interact. energy: -1.807 local terms energy: -184.242420 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -487.244307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.244307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.244307 (E_RNA) where: Base-Base interactions energy: -315.523 where: short stacking energy: -131.022 Base-Backbone interact. energy: -1.013 local terms energy: -170.708012 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -28.735 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -487.696160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.696160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.696160 (E_RNA) where: Base-Base interactions energy: -313.791 where: short stacking energy: -144.320 Base-Backbone interact. energy: 1.312 local terms energy: -175.217587 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -444.827680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.827680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.827680 (E_RNA) where: Base-Base interactions energy: -292.707 where: short stacking energy: -126.424 Base-Backbone interact. energy: -0.888 local terms energy: -151.232301 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -28.909 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: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -394.034759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.034759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.034759 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.079 local terms energy: -147.075625 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -715.029251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.029251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.029251 (E_RNA) where: Base-Base interactions energy: -508.286 where: short stacking energy: -229.612 Base-Backbone interact. energy: 1.118 local terms energy: -207.861013 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -698.302833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.302833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.302833 (E_RNA) where: Base-Base interactions energy: -483.125 where: short stacking energy: -214.190 Base-Backbone interact. energy: 0.551 local terms energy: -215.728318 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -67.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -660.853116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.853116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.853116 (E_RNA) where: Base-Base interactions energy: -458.112 where: short stacking energy: -202.102 Base-Backbone interact. energy: 0.421 local terms energy: -203.162648 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -51.382 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -661.974626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.974626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.974626 (E_RNA) where: Base-Base interactions energy: -471.103 where: short stacking energy: -194.529 Base-Backbone interact. energy: -2.357 local terms energy: -188.514453 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -49.179 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -647.978412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.978412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.978412 (E_RNA) where: Base-Base interactions energy: -458.538 where: short stacking energy: -188.079 Base-Backbone interact. energy: -0.964 local terms energy: -188.476391 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -48.600 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -637.328534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.328534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.328534 (E_RNA) where: Base-Base interactions energy: -445.576 where: short stacking energy: -192.338 Base-Backbone interact. energy: -0.453 local terms energy: -191.299255 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -500.014741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.014741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.014741 (E_RNA) where: Base-Base interactions energy: -334.469 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.122 local terms energy: -165.423784 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -484.831985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.831985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.831985 (E_RNA) where: Base-Base interactions energy: -321.018 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.140 local terms energy: -163.673843 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -465.908701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.908701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.908701 (E_RNA) where: Base-Base interactions energy: -311.323 where: short stacking energy: -137.550 Base-Backbone interact. energy: -0.284 local terms energy: -154.301917 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -418.907765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.907765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.907765 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -114.724 Base-Backbone interact. energy: 1.311 local terms energy: -136.152974 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -24.476 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -726.243816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.243816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.243816 (E_RNA) where: Base-Base interactions energy: -503.598 where: short stacking energy: -217.394 Base-Backbone interact. energy: -2.515 local terms energy: -220.129983 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -63.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -696.851584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.851584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.851584 (E_RNA) where: Base-Base interactions energy: -481.703 where: short stacking energy: -213.284 Base-Backbone interact. energy: -0.048 local terms energy: -215.100200 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -669.247090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.247090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.247090 (E_RNA) where: Base-Base interactions energy: -473.922 where: short stacking energy: -195.837 Base-Backbone interact. energy: -0.843 local terms energy: -194.481501 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -643.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.342523 (E_RNA) where: Base-Base interactions energy: -453.232 where: short stacking energy: -186.267 Base-Backbone interact. energy: -0.413 local terms energy: -189.697113 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -642.895477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.895477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.895477 (E_RNA) where: Base-Base interactions energy: -457.273 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.870 local terms energy: -184.752609 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -52.598 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -608.623201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623201 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -170.758 Base-Backbone interact. energy: -1.945 local terms energy: -173.679132 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -531.141284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.141284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.141284 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -159.351 Base-Backbone interact. energy: 0.961 local terms energy: -167.101425 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -487.843558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.843558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.843558 (E_RNA) where: Base-Base interactions energy: -339.748 where: short stacking energy: -151.061 Base-Backbone interact. energy: 0.719 local terms energy: -148.814287 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -427.056873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.056873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.056873 (E_RNA) where: Base-Base interactions energy: -280.078 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.901 local terms energy: -146.078233 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -28.206 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: 252 Temperature: 1.350000 Total energy: -446.117646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.117646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.117646 (E_RNA) where: Base-Base interactions energy: -299.663 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.892 local terms energy: -145.562590 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -724.161489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.161489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.161489 (E_RNA) where: Base-Base interactions energy: -507.145 where: short stacking energy: -228.610 Base-Backbone interact. energy: -0.992 local terms energy: -216.023915 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -679.796889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.796889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.796889 (E_RNA) where: Base-Base interactions energy: -493.810 where: short stacking energy: -205.183 Base-Backbone interact. energy: -1.298 local terms energy: -184.689046 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -46.945 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: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -677.869638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.869638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.869638 (E_RNA) where: Base-Base interactions energy: -472.586 where: short stacking energy: -215.932 Base-Backbone interact. energy: -1.781 local terms energy: -203.502605 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -652.348158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.348158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.348158 (E_RNA) where: Base-Base interactions energy: -460.704 where: short stacking energy: -187.670 Base-Backbone interact. energy: -0.225 local terms energy: -191.419151 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.690 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -624.016122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.016122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.016122 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -183.695 Base-Backbone interact. energy: -0.546 local terms energy: -194.602113 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -28.364 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: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -618.673577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.673577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.673577 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -181.212 Base-Backbone interact. energy: -1.468 local terms energy: -200.863155 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -541.398114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.398114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.398114 (E_RNA) where: Base-Base interactions energy: -387.709 where: short stacking energy: -174.513 Base-Backbone interact. energy: 1.408 local terms energy: -155.097186 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -39.751 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -499.224639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.224639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.224639 (E_RNA) where: Base-Base interactions energy: -340.070 where: short stacking energy: -140.125 Base-Backbone interact. energy: -1.100 local terms energy: -158.054630 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -457.045773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.045773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.045773 (E_RNA) where: Base-Base interactions energy: -287.503 where: short stacking energy: -128.771 Base-Backbone interact. energy: -3.008 local terms energy: -166.534793 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -34.824 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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -439.015459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.015459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.015459 (E_RNA) where: Base-Base interactions energy: -311.483 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.235 local terms energy: -127.297104 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -730.144373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.144373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.144373 (E_RNA) where: Base-Base interactions energy: -513.254 where: short stacking energy: -229.052 Base-Backbone interact. energy: -1.489 local terms energy: -215.400696 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -690.351441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.351441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.351441 (E_RNA) where: Base-Base interactions energy: -483.424 where: short stacking energy: -200.861 Base-Backbone interact. energy: -1.228 local terms energy: -205.698719 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -683.592562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.592562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.592562 (E_RNA) where: Base-Base interactions energy: -467.691 where: short stacking energy: -204.253 Base-Backbone interact. energy: -0.656 local terms energy: -215.246069 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -31.995 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -628.473406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.473406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.473406 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -199.360 Base-Backbone interact. energy: -1.596 local terms energy: -187.337222 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -619.422900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.422900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.422900 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -186.452 Base-Backbone interact. energy: -0.333 local terms energy: -176.101858 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.478 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: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -610.724728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.724728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724728 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -180.859 Base-Backbone interact. energy: 0.271 local terms energy: -180.989752 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -543.359189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.359189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359189 (E_RNA) where: Base-Base interactions energy: -381.415 where: short stacking energy: -159.679 Base-Backbone interact. energy: 0.172 local terms energy: -162.116311 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -496.167415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.167415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167415 (E_RNA) where: Base-Base interactions energy: -337.436 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.465 local terms energy: -158.266676 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -429.624691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.624691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.624691 (E_RNA) where: Base-Base interactions energy: -295.454 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.253 local terms energy: -133.917756 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -405.856607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.856607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.856607 (E_RNA) where: Base-Base interactions energy: -267.513 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.680 local terms energy: -137.664087 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -738.491154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.491154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.491154 (E_RNA) where: Base-Base interactions energy: -510.722 where: short stacking energy: -228.784 Base-Backbone interact. energy: -0.821 local terms energy: -226.948549 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -690.889235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.889235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.889235 (E_RNA) where: Base-Base interactions energy: -488.864 where: short stacking energy: -210.220 Base-Backbone interact. energy: -1.122 local terms energy: -200.903235 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -692.018845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.018845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.018845 (E_RNA) where: Base-Base interactions energy: -488.674 where: short stacking energy: -230.003 Base-Backbone interact. energy: -0.409 local terms energy: -202.936245 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -622.962793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.962793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.962793 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -175.947 Base-Backbone interact. energy: -0.921 local terms energy: -189.235065 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -630.582347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.582347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.582347 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -177.232 Base-Backbone interact. energy: -1.324 local terms energy: -190.561625 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -49.635 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -576.222212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222212 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -169.656 Base-Backbone interact. energy: 3.864 local terms energy: -181.060458 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -597.852419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.852419 (E_RNA) where: Base-Base interactions energy: -415.082 where: short stacking energy: -175.307 Base-Backbone interact. energy: 0.401 local terms energy: -183.171689 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -45.248 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: 255 Temperature: 1.250000 Total energy: -483.515993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.515993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.515993 (E_RNA) where: Base-Base interactions energy: -324.032 where: short stacking energy: -141.334 Base-Backbone interact. energy: -0.025 local terms energy: -159.459017 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -31.384 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: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -416.254619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.254619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.254619 (E_RNA) where: Base-Base interactions energy: -278.185 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.455 local terms energy: -137.614558 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -396.888827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.888827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.888827 (E_RNA) where: Base-Base interactions energy: -258.132 where: short stacking energy: -117.131 Base-Backbone interact. energy: -1.769 local terms energy: -136.987795 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -714.070169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.070169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.070169 (E_RNA) where: Base-Base interactions energy: -498.379 where: short stacking energy: -233.586 Base-Backbone interact. energy: -1.474 local terms energy: -214.217158 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -64.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -680.902865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.902865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.902865 (E_RNA) where: Base-Base interactions energy: -478.112 where: short stacking energy: -190.475 Base-Backbone interact. energy: -1.672 local terms energy: -201.119515 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -685.240089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.240089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.240089 (E_RNA) where: Base-Base interactions energy: -473.471 where: short stacking energy: -216.286 Base-Backbone interact. energy: -0.317 local terms energy: -211.451762 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -37.261 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -649.073250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.073250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.073250 (E_RNA) where: Base-Base interactions energy: -449.847 where: short stacking energy: -196.378 Base-Backbone interact. energy: -1.238 local terms energy: -197.988330 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -648.886083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.886083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.886083 (E_RNA) where: Base-Base interactions energy: -447.928 where: short stacking energy: -191.425 Base-Backbone interact. energy: -1.001 local terms energy: -199.957131 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -51.123 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -557.080657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.080657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080657 (E_RNA) where: Base-Base interactions energy: -372.482 where: short stacking energy: -154.906 Base-Backbone interact. energy: -1.262 local terms energy: -183.337096 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -576.998218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.998218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.998218 (E_RNA) where: Base-Base interactions energy: -402.106 where: short stacking energy: -169.486 Base-Backbone interact. energy: 0.555 local terms energy: -175.447525 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -498.234605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.234605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.234605 (E_RNA) where: Base-Base interactions energy: -344.218 where: short stacking energy: -146.598 Base-Backbone interact. energy: 0.335 local terms energy: -154.351287 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -26.965 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -448.174906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.174906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.174906 (E_RNA) where: Base-Base interactions energy: -280.750 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.298 local terms energy: -167.126547 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -28.882 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -412.959596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.959596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.959596 (E_RNA) where: Base-Base interactions energy: -266.869 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.354 local terms energy: -145.736026 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -713.092626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.092626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.092626 (E_RNA) where: Base-Base interactions energy: -489.070 where: short stacking energy: -220.249 Base-Backbone interact. energy: -0.630 local terms energy: -223.392550 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -59.070 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -698.521132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.521132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.521132 (E_RNA) where: Base-Base interactions energy: -483.666 where: short stacking energy: -222.333 Base-Backbone interact. energy: -1.538 local terms energy: -213.317878 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -63.305 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: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -669.114774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.114774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.114774 (E_RNA) where: Base-Base interactions energy: -480.142 where: short stacking energy: -189.751 Base-Backbone interact. energy: -0.569 local terms energy: -188.403413 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -642.028435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.028435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.028435 (E_RNA) where: Base-Base interactions energy: -452.104 where: short stacking energy: -185.171 Base-Backbone interact. energy: -1.658 local terms energy: -188.266397 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -617.309262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.309262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.309262 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -172.658 Base-Backbone interact. energy: -1.241 local terms energy: -192.934553 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -593.276177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.276177 (E_RNA) where: Base-Base interactions energy: -419.458 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.499 local terms energy: -173.319734 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -40.296 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -540.263212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.263212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.263212 (E_RNA) where: Base-Base interactions energy: -375.747 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.872 local terms energy: -163.644472 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -446.105583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.105583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.105583 (E_RNA) where: Base-Base interactions energy: -284.562 where: short stacking energy: -131.805 Base-Backbone interact. energy: -1.091 local terms energy: -160.452586 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -479.876660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.876660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.876660 (E_RNA) where: Base-Base interactions energy: -323.849 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.290 local terms energy: -155.737492 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -432.554721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.554721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.554721 (E_RNA) where: Base-Base interactions energy: -288.017 where: short stacking energy: -123.975 Base-Backbone interact. energy: -1.360 local terms energy: -143.177071 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -717.273630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.273630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.273630 (E_RNA) where: Base-Base interactions energy: -501.520 where: short stacking energy: -221.375 Base-Backbone interact. energy: -0.715 local terms energy: -215.039016 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -55.456 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -702.242424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.242424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.242424 (E_RNA) where: Base-Base interactions energy: -489.446 where: short stacking energy: -223.229 Base-Backbone interact. energy: -1.570 local terms energy: -211.226308 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -67.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -664.350092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.350092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.350092 (E_RNA) where: Base-Base interactions energy: -468.668 where: short stacking energy: -182.815 Base-Backbone interact. energy: -0.672 local terms energy: -195.009603 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -25.847 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -666.286380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.286380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.286380 (E_RNA) where: Base-Base interactions energy: -467.641 where: short stacking energy: -195.360 Base-Backbone interact. energy: -0.187 local terms energy: -198.458538 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -45.076 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -626.235244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.235244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.235244 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -178.738 Base-Backbone interact. energy: -0.116 local terms energy: -195.847235 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -579.813598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.813598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.813598 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -165.125 Base-Backbone interact. energy: 0.858 local terms energy: -171.968484 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -37.040 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -45.322 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -490.159480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.159480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159480 (E_RNA) where: Base-Base interactions energy: -315.165 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.685 local terms energy: -174.309688 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -451.450773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.450773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.450773 (E_RNA) where: Base-Base interactions energy: -294.269 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.283 local terms energy: -156.898960 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -30.125 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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -474.013825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.013825 (E_RNA) where: Base-Base interactions energy: -319.386 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.611 local terms energy: -154.016361 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -443.848964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.848964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.848964 (E_RNA) where: Base-Base interactions energy: -302.898 where: short stacking energy: -124.939 Base-Backbone interact. energy: -0.983 local terms energy: -139.967615 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -25.858 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -717.131370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.131370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.131370 (E_RNA) where: Base-Base interactions energy: -498.476 where: short stacking energy: -223.403 Base-Backbone interact. energy: -0.071 local terms energy: -218.585071 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -58.480 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: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -699.619656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.619656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.619656 (E_RNA) where: Base-Base interactions energy: -478.990 where: short stacking energy: -212.894 Base-Backbone interact. energy: 0.530 local terms energy: -221.159068 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -62.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -646.419626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.419626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419626 (E_RNA) where: Base-Base interactions energy: -456.644 where: short stacking energy: -183.053 Base-Backbone interact. energy: -0.478 local terms energy: -189.297827 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -640.359178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.359178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.359178 (E_RNA) where: Base-Base interactions energy: -449.308 where: short stacking energy: -182.126 Base-Backbone interact. energy: -0.808 local terms energy: -190.242836 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -28.796 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -656.408653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.408653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.408653 (E_RNA) where: Base-Base interactions energy: -456.307 where: short stacking energy: -184.897 Base-Backbone interact. energy: 1.139 local terms energy: -201.241401 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -578.793802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.793802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.793802 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -164.873 Base-Backbone interact. energy: -2.232 local terms energy: -165.390708 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -519.153530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.153530 (E_RNA) where: Base-Base interactions energy: -353.909 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.353 local terms energy: -164.891612 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -482.878562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.878562 (E_RNA) where: Base-Base interactions energy: -319.269 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.541 local terms energy: -163.068516 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -448.994373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.994373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.994373 (E_RNA) where: Base-Base interactions energy: -297.859 where: short stacking energy: -131.684 Base-Backbone interact. energy: -1.315 local terms energy: -149.820707 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -18.314 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -421.718343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.718343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.718343 (E_RNA) where: Base-Base interactions energy: -280.825 where: short stacking energy: -117.028 Base-Backbone interact. energy: -2.037 local terms energy: -138.856731 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -710.790275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.790275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.790275 (E_RNA) where: Base-Base interactions energy: -499.254 where: short stacking energy: -218.838 Base-Backbone interact. energy: -0.258 local terms energy: -211.278537 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -26.281 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -716.565993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.565993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.565993 (E_RNA) where: Base-Base interactions energy: -500.086 where: short stacking energy: -222.421 Base-Backbone interact. energy: -1.327 local terms energy: -215.153057 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -61.182 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -656.819867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.819867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.819867 (E_RNA) where: Base-Base interactions energy: -458.992 where: short stacking energy: -184.278 Base-Backbone interact. energy: -1.793 local terms energy: -196.035261 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -653.944819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.944819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.944819 (E_RNA) where: Base-Base interactions energy: -456.796 where: short stacking energy: -191.798 Base-Backbone interact. energy: -0.152 local terms energy: -196.996151 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -51.848 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -614.097186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.097186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097186 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -172.794 Base-Backbone interact. energy: -1.548 local terms energy: -174.014189 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -588.351651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.351651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.351651 (E_RNA) where: Base-Base interactions energy: -413.860 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.472 local terms energy: -174.020637 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -504.674155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.674155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.674155 (E_RNA) where: Base-Base interactions energy: -323.602 where: short stacking energy: -144.872 Base-Backbone interact. energy: -0.341 local terms energy: -180.731061 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -32.062 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -465.805824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.805824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.805824 (E_RNA) where: Base-Base interactions energy: -323.769 where: short stacking energy: -132.698 Base-Backbone interact. energy: 1.406 local terms energy: -143.442970 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -449.096766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.096766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.096766 (E_RNA) where: Base-Base interactions energy: -301.976 where: short stacking energy: -138.471 Base-Backbone interact. energy: 1.906 local terms energy: -149.026435 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -391.686769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.686769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.686769 (E_RNA) where: Base-Base interactions energy: -258.167 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.295 local terms energy: -133.225257 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -724.573077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.573077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.573077 (E_RNA) where: Base-Base interactions energy: -501.917 where: short stacking energy: -228.445 Base-Backbone interact. energy: -1.235 local terms energy: -221.421732 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -69.536 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -698.543647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.543647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.543647 (E_RNA) where: Base-Base interactions energy: -489.349 where: short stacking energy: -223.160 Base-Backbone interact. energy: 0.115 local terms energy: -209.309964 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -58.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -661.731622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.731622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.731622 (E_RNA) where: Base-Base interactions energy: -465.594 where: short stacking energy: -185.215 Base-Backbone interact. energy: -2.677 local terms energy: -193.460389 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -52.790 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: 261 Temperature: 1.050000 Total energy: -640.426503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.426503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.426503 (E_RNA) where: Base-Base interactions energy: -455.376 where: short stacking energy: -183.879 Base-Backbone interact. energy: -0.548 local terms energy: -184.502616 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -616.897372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.897372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.897372 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.372 local terms energy: -182.203553 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -576.589159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589159 (E_RNA) where: Base-Base interactions energy: -409.022 where: short stacking energy: -173.373 Base-Backbone interact. energy: 0.412 local terms energy: -167.979402 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -522.348321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.348321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.348321 (E_RNA) where: Base-Base interactions energy: -361.446 where: short stacking energy: -152.718 Base-Backbone interact. energy: 1.717 local terms energy: -162.619894 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -34.694 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: 261 Temperature: 1.250000 Total energy: -461.215004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.215004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.215004 (E_RNA) where: Base-Base interactions energy: -310.013 where: short stacking energy: -136.104 Base-Backbone interact. energy: -0.400 local terms energy: -150.802259 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -451.989689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.989689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.989689 (E_RNA) where: Base-Base interactions energy: -294.252 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.352 local terms energy: -157.385481 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -413.751437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.751437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.751437 (E_RNA) where: Base-Base interactions energy: -265.431 where: short stacking energy: -120.038 Base-Backbone interact. energy: -0.431 local terms energy: -147.888711 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -716.223062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.223062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.223062 (E_RNA) where: Base-Base interactions energy: -486.941 where: short stacking energy: -226.379 Base-Backbone interact. energy: -1.307 local terms energy: -227.975007 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -66.293 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -708.808345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.808345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.808345 (E_RNA) where: Base-Base interactions energy: -495.486 where: short stacking energy: -209.135 Base-Backbone interact. energy: -0.196 local terms energy: -213.126390 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -56.870 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: 262 Temperature: 1.000000 Total energy: -691.390814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.390814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.390814 (E_RNA) where: Base-Base interactions energy: -487.659 where: short stacking energy: -196.259 Base-Backbone interact. energy: -1.057 local terms energy: -202.674883 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -629.728003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.728003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728003 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -176.788 Base-Backbone interact. energy: -1.410 local terms energy: -185.479327 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -24.822 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -639.125922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.125922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.125922 (E_RNA) where: Base-Base interactions energy: -459.656 where: short stacking energy: -194.349 Base-Backbone interact. energy: 0.372 local terms energy: -179.842087 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -586.632151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632151 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.340 local terms energy: -177.318693 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -26.942 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: 262 Temperature: 1.200000 Total energy: -479.391875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.391875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391875 (E_RNA) where: Base-Base interactions energy: -317.150 where: short stacking energy: -145.468 Base-Backbone interact. energy: -1.016 local terms energy: -161.226072 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -23.333 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -497.419030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.419030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.419030 (E_RNA) where: Base-Base interactions energy: -342.156 where: short stacking energy: -147.554 Base-Backbone interact. energy: 0.709 local terms energy: -155.971513 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -437.767019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.767019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.767019 (E_RNA) where: Base-Base interactions energy: -291.772 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.532 local terms energy: -145.462940 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -431.218559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.218559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.218559 (E_RNA) where: Base-Base interactions energy: -284.293 where: short stacking energy: -131.277 Base-Backbone interact. energy: -0.077 local terms energy: -146.848785 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -21.608 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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -704.338142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.338142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.338142 (E_RNA) where: Base-Base interactions energy: -492.038 where: short stacking energy: -206.515 Base-Backbone interact. energy: -1.119 local terms energy: -211.180954 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -61.868 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -703.565438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.565438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.565438 (E_RNA) where: Base-Base interactions energy: -487.980 where: short stacking energy: -210.513 Base-Backbone interact. energy: -0.375 local terms energy: -215.210824 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -700.317521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.317521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.317521 (E_RNA) where: Base-Base interactions energy: -503.552 where: short stacking energy: -210.989 Base-Backbone interact. energy: -1.149 local terms energy: -195.616350 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -38.834 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -28.582 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -631.907263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.907263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.907263 (E_RNA) where: Base-Base interactions energy: -455.183 where: short stacking energy: -180.031 Base-Backbone interact. energy: -2.075 local terms energy: -174.649395 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -620.511644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.511644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.511644 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -176.786 Base-Backbone interact. energy: -1.350 local terms energy: -174.275404 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -581.032543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.032543 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -173.387 Base-Backbone interact. energy: -1.730 local terms energy: -173.442262 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -501.739609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.739609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739609 (E_RNA) where: Base-Base interactions energy: -331.394 where: short stacking energy: -141.655 Base-Backbone interact. energy: 0.196 local terms energy: -170.541116 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -485.442929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.442929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.442929 (E_RNA) where: Base-Base interactions energy: -331.360 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.266 local terms energy: -153.816603 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -448.551888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.551888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.551888 (E_RNA) where: Base-Base interactions energy: -295.590 where: short stacking energy: -127.998 Base-Backbone interact. energy: -1.681 local terms energy: -151.280774 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -424.182076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.182076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.182076 (E_RNA) where: Base-Base interactions energy: -284.519 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.204 local terms energy: -139.459600 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -21.414 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -725.707795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.707795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.707795 (E_RNA) where: Base-Base interactions energy: -504.968 where: short stacking energy: -227.433 Base-Backbone interact. energy: 0.461 local terms energy: -221.201149 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -702.290010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.290010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.290010 (E_RNA) where: Base-Base interactions energy: -477.815 where: short stacking energy: -219.033 Base-Backbone interact. energy: -0.273 local terms energy: -224.202375 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -632.087610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.087610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.087610 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -182.216 Base-Backbone interact. energy: -1.583 local terms energy: -196.554667 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -680.942836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.942836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.942836 (E_RNA) where: Base-Base interactions energy: -493.243 where: short stacking energy: -190.775 Base-Backbone interact. energy: -1.382 local terms energy: -186.318388 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -40.984 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -614.930395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.930395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.930395 (E_RNA) where: Base-Base interactions energy: -445.236 where: short stacking energy: -175.629 Base-Backbone interact. energy: 2.021 local terms energy: -171.714894 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -15.539 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -558.482336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482336 (E_RNA) where: Base-Base interactions energy: -377.216 where: short stacking energy: -157.338 Base-Backbone interact. energy: -1.806 local terms energy: -179.459936 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -43.858 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -501.312274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.312274 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -131.438 Base-Backbone interact. energy: 0.149 local terms energy: -165.132296 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -499.038407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.038407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.038407 (E_RNA) where: Base-Base interactions energy: -344.101 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.713 local terms energy: -154.224883 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -31.836 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -455.695930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.695930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.695930 (E_RNA) where: Base-Base interactions energy: -309.995 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.493 local terms energy: -145.207625 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -421.726605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.726605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.726605 (E_RNA) where: Base-Base interactions energy: -282.493 where: short stacking energy: -112.579 Base-Backbone interact. energy: -2.486 local terms energy: -136.747550 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -715.689374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.689374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.689374 (E_RNA) where: Base-Base interactions energy: -500.475 where: short stacking energy: -210.732 Base-Backbone interact. energy: -0.567 local terms energy: -214.647259 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -708.953074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.953074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.953074 (E_RNA) where: Base-Base interactions energy: -490.460 where: short stacking energy: -220.684 Base-Backbone interact. energy: -1.112 local terms energy: -217.381290 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -27.395 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: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -644.429736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.429736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.429736 (E_RNA) where: Base-Base interactions energy: -459.358 where: short stacking energy: -197.221 Base-Backbone interact. energy: -1.730 local terms energy: -183.341805 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -685.538724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.538724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.538724 (E_RNA) where: Base-Base interactions energy: -489.818 where: short stacking energy: -191.751 Base-Backbone interact. energy: -1.222 local terms energy: -194.499127 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -646.930600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.930600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.930600 (E_RNA) where: Base-Base interactions energy: -457.383 where: short stacking energy: -183.601 Base-Backbone interact. energy: -0.927 local terms energy: -188.619912 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -590.098119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.098119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.098119 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.123 local terms energy: -176.899315 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -504.441133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.441133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.441133 (E_RNA) where: Base-Base interactions energy: -331.821 where: short stacking energy: -143.260 Base-Backbone interact. energy: 0.594 local terms energy: -173.214969 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -506.467841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.467841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.467841 (E_RNA) where: Base-Base interactions energy: -346.083 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.533 local terms energy: -159.851520 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -434.392348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.392348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.392348 (E_RNA) where: Base-Base interactions energy: -280.138 where: short stacking energy: -115.625 Base-Backbone interact. energy: -0.725 local terms energy: -153.529898 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -405.346895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.346895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.346895 (E_RNA) where: Base-Base interactions energy: -263.020 where: short stacking energy: -114.485 Base-Backbone interact. energy: -1.164 local terms energy: -141.163310 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -24.105 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -707.054482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.054482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.054482 (E_RNA) where: Base-Base interactions energy: -486.576 where: short stacking energy: -208.825 Base-Backbone interact. energy: -2.595 local terms energy: -217.883263 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -60.858 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: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -689.116483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.116483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.116483 (E_RNA) where: Base-Base interactions energy: -478.345 where: short stacking energy: -207.981 Base-Backbone interact. energy: -0.812 local terms energy: -209.959807 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -53.467 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -665.695314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.695314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.695314 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -194.215 Base-Backbone interact. energy: -0.385 local terms energy: -200.653596 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -668.895264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.895264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.895264 (E_RNA) where: Base-Base interactions energy: -470.813 where: short stacking energy: -189.477 Base-Backbone interact. energy: -1.767 local terms energy: -196.315071 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -633.748050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.748050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.748050 (E_RNA) where: Base-Base interactions energy: -463.022 where: short stacking energy: -181.735 Base-Backbone interact. energy: 0.365 local terms energy: -171.090465 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -588.441062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.441062 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.078 local terms energy: -184.605330 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -516.374876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.374876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.374876 (E_RNA) where: Base-Base interactions energy: -345.976 where: short stacking energy: -161.368 Base-Backbone interact. energy: -1.296 local terms energy: -169.103009 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -503.542637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.542637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.542637 (E_RNA) where: Base-Base interactions energy: -337.575 where: short stacking energy: -148.390 Base-Backbone interact. energy: -1.321 local terms energy: -164.646995 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -27.063 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -434.202486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.202486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.202486 (E_RNA) where: Base-Base interactions energy: -303.972 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.208 local terms energy: -130.022508 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -439.745081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.745081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.745081 (E_RNA) where: Base-Base interactions energy: -287.019 where: short stacking energy: -132.583 Base-Backbone interact. energy: -1.233 local terms energy: -151.493554 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -707.055720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.055720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.055720 (E_RNA) where: Base-Base interactions energy: -482.985 where: short stacking energy: -221.713 Base-Backbone interact. energy: -2.211 local terms energy: -221.860249 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -67.825 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -693.408049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.408049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.408049 (E_RNA) where: Base-Base interactions energy: -490.307 where: short stacking energy: -209.178 Base-Backbone interact. energy: -0.188 local terms energy: -202.912769 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -652.876853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.876853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.876853 (E_RNA) where: Base-Base interactions energy: -449.532 where: short stacking energy: -188.508 Base-Backbone interact. energy: -1.055 local terms energy: -202.289712 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -671.164274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.164274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.164274 (E_RNA) where: Base-Base interactions energy: -482.605 where: short stacking energy: -176.435 Base-Backbone interact. energy: 1.114 local terms energy: -189.672851 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -41.373 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -642.121141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.121141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.121141 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.605 local terms energy: -194.744177 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -48.938 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: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -575.734894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.734894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734894 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -165.701 Base-Backbone interact. energy: 0.052 local terms energy: -184.807960 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -43.548 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -477.359252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.359252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359252 (E_RNA) where: Base-Base interactions energy: -306.951 where: short stacking energy: -138.856 Base-Backbone interact. energy: 1.081 local terms energy: -171.489086 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -479.594677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.594677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.594677 (E_RNA) where: Base-Base interactions energy: -309.741 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.788 local terms energy: -169.065388 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -446.693971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.693971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693971 (E_RNA) where: Base-Base interactions energy: -292.226 where: short stacking energy: -123.812 Base-Backbone interact. energy: -2.813 local terms energy: -151.654919 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -26.162 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -422.352915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.352915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.352915 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -115.643 Base-Backbone interact. energy: -1.812 local terms energy: -154.764421 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -722.032021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.032021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.032021 (E_RNA) where: Base-Base interactions energy: -492.719 where: short stacking energy: -215.104 Base-Backbone interact. energy: -1.652 local terms energy: -227.660935 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -700.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.453286 (E_RNA) where: Base-Base interactions energy: -478.901 where: short stacking energy: -209.446 Base-Backbone interact. energy: -1.318 local terms energy: -220.235051 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -62.765 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: 268 Temperature: 1.000000 Total energy: -689.636193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.636193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.636193 (E_RNA) where: Base-Base interactions energy: -504.486 where: short stacking energy: -194.881 Base-Backbone interact. energy: -1.781 local terms energy: -183.369541 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -655.873915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.873915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.873915 (E_RNA) where: Base-Base interactions energy: -450.324 where: short stacking energy: -190.333 Base-Backbone interact. energy: -0.875 local terms energy: -204.674157 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -53.343 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -646.376357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.376357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.376357 (E_RNA) where: Base-Base interactions energy: -458.893 where: short stacking energy: -179.517 Base-Backbone interact. energy: -1.565 local terms energy: -185.918818 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -35.078 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -592.149620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.149620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.149620 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -177.925 Base-Backbone interact. energy: -1.056 local terms energy: -181.256529 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -527.864819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.864819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.864819 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.185 local terms energy: -168.238810 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -452.063323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.063323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.063323 (E_RNA) where: Base-Base interactions energy: -291.821 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.552 local terms energy: -159.691085 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -25.039 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -447.704674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.704674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.704674 (E_RNA) where: Base-Base interactions energy: -297.349 where: short stacking energy: -129.977 Base-Backbone interact. energy: -0.516 local terms energy: -149.839570 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -420.759137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.759137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.759137 (E_RNA) where: Base-Base interactions energy: -301.713 where: short stacking energy: -126.685 Base-Backbone interact. energy: -1.400 local terms energy: -117.645378 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -17.405 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: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -712.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.742044 (E_RNA) where: Base-Base interactions energy: -504.915 where: short stacking energy: -212.231 Base-Backbone interact. energy: -1.610 local terms energy: -206.217326 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -714.221912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.221912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.221912 (E_RNA) where: Base-Base interactions energy: -517.686 where: short stacking energy: -202.289 Base-Backbone interact. energy: -0.632 local terms energy: -195.904646 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -674.471466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.471466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.471466 (E_RNA) where: Base-Base interactions energy: -465.638 where: short stacking energy: -211.132 Base-Backbone interact. energy: -0.714 local terms energy: -208.119036 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -636.465049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.465049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.465049 (E_RNA) where: Base-Base interactions energy: -463.384 where: short stacking energy: -189.268 Base-Backbone interact. energy: -0.647 local terms energy: -172.433845 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -601.347602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.347602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347602 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.993 local terms energy: -181.277928 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -26.958 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: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -586.228376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228376 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -171.226 Base-Backbone interact. energy: -1.604 local terms energy: -170.282564 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -464.983028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.983028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.983028 (E_RNA) where: Base-Base interactions energy: -302.194 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.596 local terms energy: -162.193141 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -464.781528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.781528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.781528 (E_RNA) where: Base-Base interactions energy: -306.044 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.599 local terms energy: -158.138463 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -24.114 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: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -450.926265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.926265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.926265 (E_RNA) where: Base-Base interactions energy: -308.167 where: short stacking energy: -144.124 Base-Backbone interact. energy: 1.320 local terms energy: -144.079262 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -427.169045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.169045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.169045 (E_RNA) where: Base-Base interactions energy: -279.383 where: short stacking energy: -118.205 Base-Backbone interact. energy: -1.072 local terms energy: -146.714216 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -713.785032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.785032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.785032 (E_RNA) where: Base-Base interactions energy: -508.834 where: short stacking energy: -217.404 Base-Backbone interact. energy: -0.275 local terms energy: -204.676653 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -717.786116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.786116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.786116 (E_RNA) where: Base-Base interactions energy: -524.651 where: short stacking energy: -202.108 Base-Backbone interact. energy: -0.869 local terms energy: -192.266192 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -51.852 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -674.204055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.204055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.204055 (E_RNA) where: Base-Base interactions energy: -475.110 where: short stacking energy: -204.176 Base-Backbone interact. energy: -0.259 local terms energy: -198.834702 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -22.339 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: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -647.493094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.493094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.493094 (E_RNA) where: Base-Base interactions energy: -465.141 where: short stacking energy: -188.408 Base-Backbone interact. energy: -0.035 local terms energy: -182.317551 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.641 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -597.086208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.086208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.086208 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -160.353 Base-Backbone interact. energy: -1.157 local terms energy: -193.679212 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -30.787 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -579.400298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400298 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -179.807 Base-Backbone interact. energy: 5.742 local terms energy: -163.031780 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -460.327982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.327982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.327982 (E_RNA) where: Base-Base interactions energy: -301.455 where: short stacking energy: -129.461 Base-Backbone interact. energy: -1.350 local terms energy: -157.523512 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -455.475085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.475085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.475085 (E_RNA) where: Base-Base interactions energy: -297.762 where: short stacking energy: -135.202 Base-Backbone interact. energy: 0.120 local terms energy: -157.833425 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -438.801139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.801139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.801139 (E_RNA) where: Base-Base interactions energy: -278.079 where: short stacking energy: -130.765 Base-Backbone interact. energy: -0.514 local terms energy: -160.208062 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -386.339680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.339680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.339680 (E_RNA) where: Base-Base interactions energy: -246.161 where: short stacking energy: -112.173 Base-Backbone interact. energy: -0.178 local terms energy: -140.000070 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -22.320 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: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -717.031558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.031558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.031558 (E_RNA) where: Base-Base interactions energy: -507.662 where: short stacking energy: -212.758 Base-Backbone interact. energy: -3.067 local terms energy: -206.302508 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -57.867 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -729.759857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.759857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.759857 (E_RNA) where: Base-Base interactions energy: -524.469 where: short stacking energy: -203.731 Base-Backbone interact. energy: 0.227 local terms energy: -205.517715 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -654.330221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.330221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.330221 (E_RNA) where: Base-Base interactions energy: -454.907 where: short stacking energy: -205.960 Base-Backbone interact. energy: -2.619 local terms energy: -196.804719 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -644.708532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.708532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.708532 (E_RNA) where: Base-Base interactions energy: -456.327 where: short stacking energy: -175.736 Base-Backbone interact. energy: -1.053 local terms energy: -187.328830 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -606.616921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.616921 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -173.803 Base-Backbone interact. energy: 0.201 local terms energy: -177.921470 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -44.395 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -580.407529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.407529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407529 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -167.385 Base-Backbone interact. energy: -2.812 local terms energy: -172.746758 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -464.310967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.310967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.310967 (E_RNA) where: Base-Base interactions energy: -321.881 where: short stacking energy: -130.872 Base-Backbone interact. energy: 1.328 local terms energy: -143.757969 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -16.478 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: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -448.020648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.020648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.020648 (E_RNA) where: Base-Base interactions energy: -295.777 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.939 local terms energy: -151.304198 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -462.350116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.350116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.350116 (E_RNA) where: Base-Base interactions energy: -314.052 where: short stacking energy: -149.818 Base-Backbone interact. energy: 1.599 local terms energy: -149.897079 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -425.540500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.540500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.540500 (E_RNA) where: Base-Base interactions energy: -287.944 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.199 local terms energy: -137.397098 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -720.419215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.419215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.419215 (E_RNA) where: Base-Base interactions energy: -511.408 where: short stacking energy: -197.743 Base-Backbone interact. energy: -1.829 local terms energy: -207.182326 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -53.537 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -725.131330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.131330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.131330 (E_RNA) where: Base-Base interactions energy: -513.858 where: short stacking energy: -210.193 Base-Backbone interact. energy: -2.186 local terms energy: -209.086742 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -669.100382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.100382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.100382 (E_RNA) where: Base-Base interactions energy: -456.740 where: short stacking energy: -210.081 Base-Backbone interact. energy: -2.828 local terms energy: -209.532431 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -660.057871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.057871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.057871 (E_RNA) where: Base-Base interactions energy: -471.856 where: short stacking energy: -186.199 Base-Backbone interact. energy: -0.145 local terms energy: -188.056928 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -47.620 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -635.130582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.130582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.130582 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -176.926 Base-Backbone interact. energy: -1.808 local terms energy: -196.809575 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -598.525083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.525083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525083 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -190.604 Base-Backbone interact. energy: -0.911 local terms energy: -162.514690 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -46.278 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -472.800710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.800710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.800710 (E_RNA) where: Base-Base interactions energy: -307.086 where: short stacking energy: -118.442 Base-Backbone interact. energy: -1.444 local terms energy: -164.271039 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -467.213046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.213046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.213046 (E_RNA) where: Base-Base interactions energy: -312.219 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.984 local terms energy: -154.009903 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -474.509734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.509734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.509734 (E_RNA) where: Base-Base interactions energy: -303.514 where: short stacking energy: -133.309 Base-Backbone interact. energy: -0.415 local terms energy: -170.580633 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -29.733 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: 272 Temperature: 1.350000 Total energy: -454.055119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.055119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.055119 (E_RNA) where: Base-Base interactions energy: -307.943 where: short stacking energy: -135.046 Base-Backbone interact. energy: -2.568 local terms energy: -143.543822 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -701.262545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.262545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.262545 (E_RNA) where: Base-Base interactions energy: -487.121 where: short stacking energy: -199.712 Base-Backbone interact. energy: -0.651 local terms energy: -213.491479 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -703.996186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.996186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.996186 (E_RNA) where: Base-Base interactions energy: -496.896 where: short stacking energy: -218.717 Base-Backbone interact. energy: -1.224 local terms energy: -205.876492 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -687.006668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.006668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.006668 (E_RNA) where: Base-Base interactions energy: -476.014 where: short stacking energy: -213.851 Base-Backbone interact. energy: -0.523 local terms energy: -210.470140 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -58.896 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -657.219353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.219353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.219353 (E_RNA) where: Base-Base interactions energy: -470.637 where: short stacking energy: -186.432 Base-Backbone interact. energy: -0.447 local terms energy: -186.135433 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -629.718075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.718075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.718075 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -168.386 Base-Backbone interact. energy: -1.447 local terms energy: -193.685968 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -44.954 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: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -578.730115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730115 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -153.251 Base-Backbone interact. energy: -1.458 local terms energy: -180.034850 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -37.360 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: 273 Temperature: 1.200000 Total energy: -476.626051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626051 (E_RNA) where: Base-Base interactions energy: -328.279 where: short stacking energy: -150.022 Base-Backbone interact. energy: 0.983 local terms energy: -149.330563 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -31.447 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: 273 Temperature: 1.250000 Total energy: -452.614441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.614441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.614441 (E_RNA) where: Base-Base interactions energy: -300.931 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.732 local terms energy: -150.951276 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -28.587 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -450.730243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.730243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.730243 (E_RNA) where: Base-Base interactions energy: -298.413 where: short stacking energy: -133.156 Base-Backbone interact. energy: -2.100 local terms energy: -150.217328 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -25.824 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -464.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.350580 (E_RNA) where: Base-Base interactions energy: -319.942 where: short stacking energy: -132.857 Base-Backbone interact. energy: 0.249 local terms energy: -144.657258 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -724.213517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.213517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.213517 (E_RNA) where: Base-Base interactions energy: -501.343 where: short stacking energy: -214.827 Base-Backbone interact. energy: -2.687 local terms energy: -220.184199 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -58.894 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: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -723.440947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.440947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.440947 (E_RNA) where: Base-Base interactions energy: -514.970 where: short stacking energy: -209.378 Base-Backbone interact. energy: -0.426 local terms energy: -208.044976 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -679.050856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.050856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.050856 (E_RNA) where: Base-Base interactions energy: -470.738 where: short stacking energy: -199.422 Base-Backbone interact. energy: -0.109 local terms energy: -208.203303 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -656.842392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.842392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.842392 (E_RNA) where: Base-Base interactions energy: -467.957 where: short stacking energy: -202.132 Base-Backbone interact. energy: 1.722 local terms energy: -190.606860 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -30.917 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -631.683561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.683561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.683561 (E_RNA) where: Base-Base interactions energy: -447.344 where: short stacking energy: -187.341 Base-Backbone interact. energy: -1.430 local terms energy: -182.909056 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -587.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.957646 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -167.489 Base-Backbone interact. energy: -1.308 local terms energy: -178.708699 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -35.375 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -458.679926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.679926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.679926 (E_RNA) where: Base-Base interactions energy: -302.326 where: short stacking energy: -131.794 Base-Backbone interact. energy: 1.359 local terms energy: -157.713098 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -16.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -455.421867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.421867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.421867 (E_RNA) where: Base-Base interactions energy: -294.394 where: short stacking energy: -125.817 Base-Backbone interact. energy: -0.759 local terms energy: -160.268093 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -470.501836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.501836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.501836 (E_RNA) where: Base-Base interactions energy: -303.644 where: short stacking energy: -138.397 Base-Backbone interact. energy: -1.563 local terms energy: -165.294966 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -420.464900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.464900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464900 (E_RNA) where: Base-Base interactions energy: -275.420 where: short stacking energy: -122.482 Base-Backbone interact. energy: -0.552 local terms energy: -144.492819 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -20.586 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: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -712.814664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.814664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.814664 (E_RNA) where: Base-Base interactions energy: -486.418 where: short stacking energy: -207.894 Base-Backbone interact. energy: -2.212 local terms energy: -224.184778 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -61.214 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -724.900555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.900555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.900555 (E_RNA) where: Base-Base interactions energy: -514.330 where: short stacking energy: -214.497 Base-Backbone interact. energy: -0.326 local terms energy: -210.244708 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -57.440 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -691.943909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.943909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.943909 (E_RNA) where: Base-Base interactions energy: -461.640 where: short stacking energy: -207.523 Base-Backbone interact. energy: -0.963 local terms energy: -229.340820 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -656.112108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.112108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.112108 (E_RNA) where: Base-Base interactions energy: -476.365 where: short stacking energy: -190.751 Base-Backbone interact. energy: -0.132 local terms energy: -179.615078 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -628.635010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.635010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.635010 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -173.038 Base-Backbone interact. energy: -1.540 local terms energy: -195.729321 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -589.391826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391826 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.519 local terms energy: -183.252747 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -453.151839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.151839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.151839 (E_RNA) where: Base-Base interactions energy: -308.488 where: short stacking energy: -128.028 Base-Backbone interact. energy: -2.005 local terms energy: -142.658281 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -28.059 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -471.382625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.382625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.382625 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.580 local terms energy: -158.934351 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -34.476 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -430.285993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.285993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.285993 (E_RNA) where: Base-Base interactions energy: -288.992 where: short stacking energy: -137.554 Base-Backbone interact. energy: 0.157 local terms energy: -141.451152 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -416.365553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.365553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.365553 (E_RNA) where: Base-Base interactions energy: -267.780 where: short stacking energy: -123.561 Base-Backbone interact. energy: -0.219 local terms energy: -148.367078 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -738.703967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.703967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.703967 (E_RNA) where: Base-Base interactions energy: -535.029 where: short stacking energy: -218.133 Base-Backbone interact. energy: -0.381 local terms energy: -203.293350 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -697.593778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.593778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.593778 (E_RNA) where: Base-Base interactions energy: -474.708 where: short stacking energy: -206.291 Base-Backbone interact. energy: -1.816 local terms energy: -221.069687 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -54.991 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -674.880996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.880996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.880996 (E_RNA) where: Base-Base interactions energy: -476.808 where: short stacking energy: -201.761 Base-Backbone interact. energy: -2.159 local terms energy: -195.914238 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -667.446841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.446841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.446841 (E_RNA) where: Base-Base interactions energy: -461.877 where: short stacking energy: -200.212 Base-Backbone interact. energy: -0.011 local terms energy: -205.559483 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -633.624948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.624948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.624948 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -178.310 Base-Backbone interact. energy: -2.620 local terms energy: -194.976121 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -558.188634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.188634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188634 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -165.538 Base-Backbone interact. energy: -1.427 local terms energy: -164.573767 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -464.300627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.300627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.300627 (E_RNA) where: Base-Base interactions energy: -296.203 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.680 local terms energy: -167.417796 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -27.930 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: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -489.971371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.971371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.971371 (E_RNA) where: Base-Base interactions energy: -334.599 where: short stacking energy: -141.511 Base-Backbone interact. energy: 0.573 local terms energy: -155.945263 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.307 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -450.612142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.612142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.612142 (E_RNA) where: Base-Base interactions energy: -315.771 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.410 local terms energy: -134.431033 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -425.012151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.012151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.012151 (E_RNA) where: Base-Base interactions energy: -279.822 where: short stacking energy: -120.096 Base-Backbone interact. energy: -1.336 local terms energy: -143.854401 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -12.893 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: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -733.018700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.018700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.018700 (E_RNA) where: Base-Base interactions energy: -525.023 where: short stacking energy: -219.421 Base-Backbone interact. energy: 2.525 local terms energy: -210.520821 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -55.905 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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -696.387149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.387149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.387149 (E_RNA) where: Base-Base interactions energy: -487.189 where: short stacking energy: -184.217 Base-Backbone interact. energy: -1.104 local terms energy: -208.093750 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -35.748 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -673.890371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.890371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.890371 (E_RNA) where: Base-Base interactions energy: -474.042 where: short stacking energy: -194.349 Base-Backbone interact. energy: 0.593 local terms energy: -200.441261 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -670.887870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.887870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.887870 (E_RNA) where: Base-Base interactions energy: -456.273 where: short stacking energy: -206.936 Base-Backbone interact. energy: -1.430 local terms energy: -213.184928 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -56.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -635.414384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.414384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.414384 (E_RNA) where: Base-Base interactions energy: -443.803 where: short stacking energy: -181.790 Base-Backbone interact. energy: -2.417 local terms energy: -189.194692 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -569.846939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846939 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -164.689 Base-Backbone interact. energy: -1.315 local terms energy: -168.271553 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.914 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: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -501.506989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.506989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506989 (E_RNA) where: Base-Base interactions energy: -329.528 where: short stacking energy: -159.813 Base-Backbone interact. energy: -1.713 local terms energy: -170.265119 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -37.919 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -493.042019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.042019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.042019 (E_RNA) where: Base-Base interactions energy: -324.074 where: short stacking energy: -147.781 Base-Backbone interact. energy: 0.277 local terms energy: -169.245114 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -434.186865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.186865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.186865 (E_RNA) where: Base-Base interactions energy: -292.117 where: short stacking energy: -118.181 Base-Backbone interact. energy: -2.059 local terms energy: -140.011288 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -438.009402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.009402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.009402 (E_RNA) where: Base-Base interactions energy: -295.064 where: short stacking energy: -126.928 Base-Backbone interact. energy: -0.148 local terms energy: -142.797123 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -740.216768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.216768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.216768 (E_RNA) where: Base-Base interactions energy: -523.167 where: short stacking energy: -206.332 Base-Backbone interact. energy: -1.365 local terms energy: -215.684873 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -704.251120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.251120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.251120 (E_RNA) where: Base-Base interactions energy: -481.859 where: short stacking energy: -210.123 Base-Backbone interact. energy: -1.104 local terms energy: -221.288504 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -665.537001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.537001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.537001 (E_RNA) where: Base-Base interactions energy: -463.264 where: short stacking energy: -191.466 Base-Backbone interact. energy: 0.344 local terms energy: -202.617356 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -48.121 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -672.971207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.971207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.971207 (E_RNA) where: Base-Base interactions energy: -450.694 where: short stacking energy: -203.628 Base-Backbone interact. energy: -0.486 local terms energy: -221.791077 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -617.053993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.053993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.053993 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -173.376 Base-Backbone interact. energy: -1.222 local terms energy: -189.981605 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -45.237 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: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -550.690838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690838 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -151.805 Base-Backbone interact. energy: -1.822 local terms energy: -174.369798 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -511.154983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.154983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.154983 (E_RNA) where: Base-Base interactions energy: -330.788 where: short stacking energy: -147.195 Base-Backbone interact. energy: -2.727 local terms energy: -177.639835 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -511.704608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.704608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.704608 (E_RNA) where: Base-Base interactions energy: -352.992 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.539 local terms energy: -158.174135 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -29.474 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: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -459.587901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.587901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.587901 (E_RNA) where: Base-Base interactions energy: -299.264 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.614 local terms energy: -159.709844 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -436.965001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.965001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.965001 (E_RNA) where: Base-Base interactions energy: -271.383 where: short stacking energy: -115.414 Base-Backbone interact. energy: -2.152 local terms energy: -163.430152 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -747.293789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.293789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.293789 (E_RNA) where: Base-Base interactions energy: -521.640 where: short stacking energy: -218.716 Base-Backbone interact. energy: -0.320 local terms energy: -225.334355 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -692.035288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.035288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.035288 (E_RNA) where: Base-Base interactions energy: -479.905 where: short stacking energy: -208.040 Base-Backbone interact. energy: 0.062 local terms energy: -212.192458 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -647.992193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.992193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.992193 (E_RNA) where: Base-Base interactions energy: -450.277 where: short stacking energy: -181.905 Base-Backbone interact. energy: -2.466 local terms energy: -195.249325 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -22.761 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -681.530392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.530392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.530392 (E_RNA) where: Base-Base interactions energy: -464.769 where: short stacking energy: -201.147 Base-Backbone interact. energy: -1.780 local terms energy: -214.981245 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -66.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -630.734818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.734818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.734818 (E_RNA) where: Base-Base interactions energy: -444.832 where: short stacking energy: -180.421 Base-Backbone interact. energy: -1.947 local terms energy: -183.955765 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -544.447903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.447903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.447903 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -172.146 Base-Backbone interact. energy: -1.588 local terms energy: -163.281750 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -575.470178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.470178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.470178 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -159.759 Base-Backbone interact. energy: -1.835 local terms energy: -160.523564 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -35.645 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -509.830174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.830174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.830174 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -153.025 Base-Backbone interact. energy: -2.178 local terms energy: -146.573604 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -444.456804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.456804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.456804 (E_RNA) where: Base-Base interactions energy: -299.746 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.787 local terms energy: -143.924084 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -480.712923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.712923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.712923 (E_RNA) where: Base-Base interactions energy: -329.935 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.565 local terms energy: -150.212545 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -25.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -734.137540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.137540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.137540 (E_RNA) where: Base-Base interactions energy: -518.569 where: short stacking energy: -205.036 Base-Backbone interact. energy: -0.743 local terms energy: -214.825641 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -691.263931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.263931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.263931 (E_RNA) where: Base-Base interactions energy: -474.978 where: short stacking energy: -209.368 Base-Backbone interact. energy: -0.914 local terms energy: -215.372156 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -706.390339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.390339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.390339 (E_RNA) where: Base-Base interactions energy: -484.884 where: short stacking energy: -219.381 Base-Backbone interact. energy: -1.667 local terms energy: -219.840014 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -64.097 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -639.295517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.295517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.295517 (E_RNA) where: Base-Base interactions energy: -447.894 where: short stacking energy: -187.726 Base-Backbone interact. energy: 3.942 local terms energy: -195.343848 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -44.466 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -659.381394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.381394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.381394 (E_RNA) where: Base-Base interactions energy: -461.554 where: short stacking energy: -200.765 Base-Backbone interact. energy: -1.732 local terms energy: -196.096352 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -555.073677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073677 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.793 local terms energy: -171.907351 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.222379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.222379 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -162.022 Base-Backbone interact. energy: 0.588 local terms energy: -162.778204 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -29.733 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -482.643043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.643043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.643043 (E_RNA) where: Base-Base interactions energy: -326.940 where: short stacking energy: -140.345 Base-Backbone interact. energy: -0.362 local terms energy: -155.341627 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -23.519 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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -524.809515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.809515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.809515 (E_RNA) where: Base-Base interactions energy: -360.439 where: short stacking energy: -161.073 Base-Backbone interact. energy: 0.062 local terms energy: -164.432890 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -428.801075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.801075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.801075 (E_RNA) where: Base-Base interactions energy: -282.745 where: short stacking energy: -126.867 Base-Backbone interact. energy: -0.528 local terms energy: -145.528033 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -725.840160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.840160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.840160 (E_RNA) where: Base-Base interactions energy: -513.695 where: short stacking energy: -213.072 Base-Backbone interact. energy: -0.810 local terms energy: -211.334765 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -23.323 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -682.854971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.854971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.854971 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -203.422 Base-Backbone interact. energy: -0.859 local terms energy: -213.043889 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -683.668343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.668343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.668343 (E_RNA) where: Base-Base interactions energy: -471.196 where: short stacking energy: -214.032 Base-Backbone interact. energy: -0.896 local terms energy: -211.576876 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -56.085 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -650.754821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.754821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.754821 (E_RNA) where: Base-Base interactions energy: -462.861 where: short stacking energy: -190.185 Base-Backbone interact. energy: -1.454 local terms energy: -186.439922 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -629.269360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.269360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.269360 (E_RNA) where: Base-Base interactions energy: -443.944 where: short stacking energy: -164.890 Base-Backbone interact. energy: -2.165 local terms energy: -183.160240 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -588.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428837 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -168.868 Base-Backbone interact. energy: -2.857 local terms energy: -175.509957 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -40.197 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -532.211890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.211890 (E_RNA) where: Base-Base interactions energy: -361.425 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.525 local terms energy: -170.261334 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -458.095070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.095070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.095070 (E_RNA) where: Base-Base interactions energy: -303.097 where: short stacking energy: -134.144 Base-Backbone interact. energy: -0.774 local terms energy: -154.224335 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -454.016254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.016254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.016254 (E_RNA) where: Base-Base interactions energy: -291.511 where: short stacking energy: -128.449 Base-Backbone interact. energy: -0.537 local terms energy: -161.968283 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -34.145 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -431.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.182929 (E_RNA) where: Base-Base interactions energy: -289.584 where: short stacking energy: -118.431 Base-Backbone interact. energy: -2.191 local terms energy: -139.407756 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -709.263479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.263479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.263479 (E_RNA) where: Base-Base interactions energy: -493.714 where: short stacking energy: -221.527 Base-Backbone interact. energy: -1.566 local terms energy: -213.983382 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -68.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -722.229975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.229975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.229975 (E_RNA) where: Base-Base interactions energy: -511.584 where: short stacking energy: -201.670 Base-Backbone interact. energy: -1.579 local terms energy: -209.067366 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -55.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -664.537472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.537472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.537472 (E_RNA) where: Base-Base interactions energy: -457.099 where: short stacking energy: -195.282 Base-Backbone interact. energy: -0.947 local terms energy: -206.492200 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -30.142 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: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -657.938840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.938840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.938840 (E_RNA) where: Base-Base interactions energy: -468.053 where: short stacking energy: -184.747 Base-Backbone interact. energy: -2.390 local terms energy: -187.495772 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -606.653682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.653682 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -190.888 Base-Backbone interact. energy: -0.956 local terms energy: -162.293617 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -45.794 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -606.387458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.387458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387458 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -172.853 Base-Backbone interact. energy: -1.118 local terms energy: -167.455257 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -34.112 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -524.129020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.129020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.129020 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -151.482 Base-Backbone interact. energy: 2.396 local terms energy: -168.589302 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -32.986 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -476.362839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.362839 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -140.855 Base-Backbone interact. energy: 0.493 local terms energy: -148.238939 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -26.054 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: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -447.509750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.509750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.509750 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -134.680 Base-Backbone interact. energy: 0.242 local terms energy: -140.060477 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -429.646211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.646211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.646211 (E_RNA) where: Base-Base interactions energy: -286.264 where: short stacking energy: -134.641 Base-Backbone interact. energy: 1.031 local terms energy: -144.413020 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -728.782926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.782926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.782926 (E_RNA) where: Base-Base interactions energy: -502.483 where: short stacking energy: -222.467 Base-Backbone interact. energy: -0.589 local terms energy: -225.710726 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -716.812096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.812096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.812096 (E_RNA) where: Base-Base interactions energy: -504.453 where: short stacking energy: -211.796 Base-Backbone interact. energy: -0.749 local terms energy: -211.610207 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -32.954 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -670.659908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.659908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.659908 (E_RNA) where: Base-Base interactions energy: -464.903 where: short stacking energy: -191.167 Base-Backbone interact. energy: -0.306 local terms energy: -205.450559 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -56.588 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -650.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.717565 (E_RNA) where: Base-Base interactions energy: -463.807 where: short stacking energy: -187.065 Base-Backbone interact. energy: -2.099 local terms energy: -184.812449 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -611.362965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.362965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362965 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -168.958 Base-Backbone interact. energy: 1.486 local terms energy: -192.302424 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -614.270405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.270405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.270405 (E_RNA) where: Base-Base interactions energy: -439.241 where: short stacking energy: -178.729 Base-Backbone interact. energy: -2.392 local terms energy: -172.637773 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -521.870372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.870372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.870372 (E_RNA) where: Base-Base interactions energy: -351.229 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.507 local terms energy: -170.133953 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -449.260908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.260908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.260908 (E_RNA) where: Base-Base interactions energy: -292.060 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.184 local terms energy: -157.017598 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -32.384 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -467.678327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.678327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.678327 (E_RNA) where: Base-Base interactions energy: -321.686 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.680 local terms energy: -145.312925 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -413.906186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.906186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.906186 (E_RNA) where: Base-Base interactions energy: -273.737 where: short stacking energy: -119.640 Base-Backbone interact. energy: 0.167 local terms energy: -140.335562 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -21.349 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -728.396387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.396387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.396387 (E_RNA) where: Base-Base interactions energy: -508.649 where: short stacking energy: -206.279 Base-Backbone interact. energy: -0.291 local terms energy: -219.456113 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -50.298 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -700.401824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.401824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.401824 (E_RNA) where: Base-Base interactions energy: -475.424 where: short stacking energy: -202.884 Base-Backbone interact. energy: -1.934 local terms energy: -223.043828 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -63.960 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -690.953265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.953265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.953265 (E_RNA) where: Base-Base interactions energy: -479.298 where: short stacking energy: -198.667 Base-Backbone interact. energy: -1.386 local terms energy: -210.269263 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -644.285754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.285754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.285754 (E_RNA) where: Base-Base interactions energy: -466.690 where: short stacking energy: -193.514 Base-Backbone interact. energy: -1.720 local terms energy: -175.876430 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -622.512749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.512749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.512749 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -176.371 Base-Backbone interact. energy: -1.548 local terms energy: -175.671124 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -45.344 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -610.831872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.831872 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -180.541 Base-Backbone interact. energy: -0.791 local terms energy: -186.595722 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -47.125 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -468.748940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.748940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.748940 (E_RNA) where: Base-Base interactions energy: -310.166 where: short stacking energy: -139.298 Base-Backbone interact. energy: 1.099 local terms energy: -159.682158 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -474.528403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.528403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.528403 (E_RNA) where: Base-Base interactions energy: -311.448 where: short stacking energy: -128.524 Base-Backbone interact. energy: -0.384 local terms energy: -162.695593 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -443.361038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.361038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.361038 (E_RNA) where: Base-Base interactions energy: -284.291 where: short stacking energy: -128.135 Base-Backbone interact. energy: -1.106 local terms energy: -157.963372 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -439.251199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.251199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.251199 (E_RNA) where: Base-Base interactions energy: -294.608 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.897 local terms energy: -143.746028 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -739.945216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.945216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.945216 (E_RNA) where: Base-Base interactions energy: -520.914 where: short stacking energy: -215.822 Base-Backbone interact. energy: 0.164 local terms energy: -219.195026 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -708.989237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.989237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.989237 (E_RNA) where: Base-Base interactions energy: -510.184 where: short stacking energy: -207.635 Base-Backbone interact. energy: -1.725 local terms energy: -197.080350 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -54.623 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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -676.622852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.622852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.622852 (E_RNA) where: Base-Base interactions energy: -466.430 where: short stacking energy: -195.472 Base-Backbone interact. energy: -0.007 local terms energy: -210.185581 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -60.540 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -636.907672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.907672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.907672 (E_RNA) where: Base-Base interactions energy: -459.302 where: short stacking energy: -183.415 Base-Backbone interact. energy: -0.290 local terms energy: -177.315063 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -40.563 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -613.114609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.114609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.114609 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -171.745 Base-Backbone interact. energy: -0.988 local terms energy: -178.646168 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -618.898219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.898219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.898219 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -178.285 Base-Backbone interact. energy: -0.138 local terms energy: -181.319939 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -44.278 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: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -511.536730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.536730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.536730 (E_RNA) where: Base-Base interactions energy: -332.037 where: short stacking energy: -134.511 Base-Backbone interact. energy: 0.076 local terms energy: -179.575684 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -469.595113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.595113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.595113 (E_RNA) where: Base-Base interactions energy: -317.134 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.330 local terms energy: -152.131305 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -32.726 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: 285 Temperature: 1.300000 Total energy: -447.812327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.812327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.812327 (E_RNA) where: Base-Base interactions energy: -286.679 where: short stacking energy: -131.023 Base-Backbone interact. energy: -0.064 local terms energy: -161.069167 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -485.594590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.594590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.594590 (E_RNA) where: Base-Base interactions energy: -321.595 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.814 local terms energy: -163.185511 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -733.792943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.792943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.792943 (E_RNA) where: Base-Base interactions energy: -515.186 where: short stacking energy: -224.126 Base-Backbone interact. energy: -0.670 local terms energy: -217.937157 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -710.335668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.335668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.335668 (E_RNA) where: Base-Base interactions energy: -494.327 where: short stacking energy: -211.266 Base-Backbone interact. energy: -0.935 local terms energy: -215.073838 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -55.949 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -678.192753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.192753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.192753 (E_RNA) where: Base-Base interactions energy: -484.981 where: short stacking energy: -216.328 Base-Backbone interact. energy: -0.602 local terms energy: -192.609811 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -58.243 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: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -641.410049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.410049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.410049 (E_RNA) where: Base-Base interactions energy: -456.802 where: short stacking energy: -192.936 Base-Backbone interact. energy: -2.025 local terms energy: -182.583130 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -48.806 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: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -629.994273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.994273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.994273 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -180.094 Base-Backbone interact. energy: -2.565 local terms energy: -185.696983 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -567.094871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.094871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.094871 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -160.064 Base-Backbone interact. energy: -1.146 local terms energy: -178.060491 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -42.191 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -526.992775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.992775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.992775 (E_RNA) where: Base-Base interactions energy: -363.517 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.346 local terms energy: -163.130276 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -22.587 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -451.479103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.479103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.479103 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -131.683 Base-Backbone interact. energy: 0.921 local terms energy: -147.208785 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -490.815937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.815937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.815937 (E_RNA) where: Base-Base interactions energy: -331.108 where: short stacking energy: -155.870 Base-Backbone interact. energy: -1.121 local terms energy: -158.587197 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -40.146 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: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -407.260049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.260049 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -118.997 Base-Backbone interact. energy: 2.082 local terms energy: -149.995204 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -726.267861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.267861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.267861 (E_RNA) where: Base-Base interactions energy: -510.589 where: short stacking energy: -208.373 Base-Backbone interact. energy: -1.034 local terms energy: -214.644435 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -686.353994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.353994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.353994 (E_RNA) where: Base-Base interactions energy: -485.502 where: short stacking energy: -211.294 Base-Backbone interact. energy: -2.076 local terms energy: -198.775613 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -53.895 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -677.951175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.951175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.951175 (E_RNA) where: Base-Base interactions energy: -459.008 where: short stacking energy: -192.849 Base-Backbone interact. energy: -0.767 local terms energy: -218.176129 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -58.470 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -655.160628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.160628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.160628 (E_RNA) where: Base-Base interactions energy: -472.475 where: short stacking energy: -191.509 Base-Backbone interact. energy: -1.726 local terms energy: -180.959454 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -43.849 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -630.407896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.407896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.407896 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -179.630 Base-Backbone interact. energy: -1.170 local terms energy: -188.194173 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -522.888824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.888824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888824 (E_RNA) where: Base-Base interactions energy: -354.987 where: short stacking energy: -156.626 Base-Backbone interact. energy: 0.844 local terms energy: -168.745791 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -570.000315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000315 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -162.241 Base-Backbone interact. energy: -1.236 local terms energy: -168.885978 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -509.992574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.992574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.992574 (E_RNA) where: Base-Base interactions energy: -330.482 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.215 local terms energy: -179.295813 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -461.432674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.432674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.432674 (E_RNA) where: Base-Base interactions energy: -293.061 where: short stacking energy: -128.152 Base-Backbone interact. energy: -0.828 local terms energy: -167.543970 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -34.162 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: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -423.964679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.964679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964679 (E_RNA) where: Base-Base interactions energy: -284.689 where: short stacking energy: -130.364 Base-Backbone interact. energy: 1.092 local terms energy: -140.367655 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -735.254650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.254650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.254650 (E_RNA) where: Base-Base interactions energy: -518.816 where: short stacking energy: -198.976 Base-Backbone interact. energy: -0.442 local terms energy: -215.996906 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -56.357 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -705.163986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.163986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.163986 (E_RNA) where: Base-Base interactions energy: -494.780 where: short stacking energy: -207.485 Base-Backbone interact. energy: 1.990 local terms energy: -212.373372 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -685.217103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.217103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.217103 (E_RNA) where: Base-Base interactions energy: -475.534 where: short stacking energy: -208.891 Base-Backbone interact. energy: 1.709 local terms energy: -211.391347 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -64.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -664.931683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.931683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.931683 (E_RNA) where: Base-Base interactions energy: -472.872 where: short stacking energy: -193.406 Base-Backbone interact. energy: 0.047 local terms energy: -192.106841 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -631.653013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.653013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.653013 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -179.783 Base-Backbone interact. energy: 0.165 local terms energy: -190.524144 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.824 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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -538.861146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.861146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.861146 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -147.568 Base-Backbone interact. energy: 0.700 local terms energy: -174.211791 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -517.435890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.435890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.435890 (E_RNA) where: Base-Base interactions energy: -352.978 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.620 local terms energy: -163.837851 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -588.401142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.401142 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -165.386 Base-Backbone interact. energy: -2.268 local terms energy: -176.143484 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -472.552486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.552486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.552486 (E_RNA) where: Base-Base interactions energy: -330.259 where: short stacking energy: -145.750 Base-Backbone interact. energy: -1.655 local terms energy: -140.638676 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -411.435102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.435102 (E_RNA) where: Base-Base interactions energy: -272.791 where: short stacking energy: -121.064 Base-Backbone interact. energy: 1.138 local terms energy: -139.782390 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -16.797 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -738.797674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.797674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.797674 (E_RNA) where: Base-Base interactions energy: -517.539 where: short stacking energy: -209.508 Base-Backbone interact. energy: 0.071 local terms energy: -221.329876 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -59.675 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -680.527329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.527329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.527329 (E_RNA) where: Base-Base interactions energy: -483.391 where: short stacking energy: -193.396 Base-Backbone interact. energy: -1.097 local terms energy: -196.038674 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -680.979372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.979372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.979372 (E_RNA) where: Base-Base interactions energy: -477.792 where: short stacking energy: -216.389 Base-Backbone interact. energy: -0.963 local terms energy: -202.224284 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -662.586833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.586833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.586833 (E_RNA) where: Base-Base interactions energy: -479.009 where: short stacking energy: -196.615 Base-Backbone interact. energy: -1.685 local terms energy: -181.892795 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -45.850 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -619.166852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.166852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.166852 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -177.835 Base-Backbone interact. energy: -1.390 local terms energy: -173.539286 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.935 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -527.996856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.996856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.996856 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -150.509 Base-Backbone interact. energy: 0.416 local terms energy: -183.640974 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -42.255 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: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -562.474037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474037 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -159.003 Base-Backbone interact. energy: 1.884 local terms energy: -181.351151 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -23.062 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -551.431661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431661 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -159.732 Base-Backbone interact. energy: 2.377 local terms energy: -181.167313 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -40.807 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: 289 Temperature: 1.300000 Total energy: -451.838185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.838185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.838185 (E_RNA) where: Base-Base interactions energy: -295.655 where: short stacking energy: -139.201 Base-Backbone interact. energy: 1.227 local terms energy: -157.409879 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -381.349516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.349516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.349516 (E_RNA) where: Base-Base interactions energy: -250.037 where: short stacking energy: -109.873 Base-Backbone interact. energy: 0.956 local terms energy: -132.268427 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -727.714508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.714508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.714508 (E_RNA) where: Base-Base interactions energy: -510.318 where: short stacking energy: -202.633 Base-Backbone interact. energy: 0.172 local terms energy: -217.568626 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -54.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -690.973596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.973596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.973596 (E_RNA) where: Base-Base interactions energy: -488.028 where: short stacking energy: -193.706 Base-Backbone interact. energy: -2.540 local terms energy: -200.406453 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -665.375240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.375240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.375240 (E_RNA) where: Base-Base interactions energy: -454.939 where: short stacking energy: -206.595 Base-Backbone interact. energy: 0.853 local terms energy: -211.289280 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -649.858673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.858673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.858673 (E_RNA) where: Base-Base interactions energy: -467.650 where: short stacking energy: -180.451 Base-Backbone interact. energy: -2.316 local terms energy: -179.892160 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -623.805637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.805637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.805637 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -181.699 Base-Backbone interact. energy: -0.363 local terms energy: -183.455516 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.013 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -527.753633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.753633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753633 (E_RNA) where: Base-Base interactions energy: -348.782 where: short stacking energy: -153.354 Base-Backbone interact. energy: 0.442 local terms energy: -179.413112 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -543.071976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.071976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071976 (E_RNA) where: Base-Base interactions energy: -352.865 where: short stacking energy: -149.108 Base-Backbone interact. energy: -1.845 local terms energy: -188.361845 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -542.986008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.986008 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -158.658 Base-Backbone interact. energy: -2.136 local terms energy: -158.875356 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -428.380654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.380654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.380654 (E_RNA) where: Base-Base interactions energy: -286.931 where: short stacking energy: -122.480 Base-Backbone interact. energy: 0.597 local terms energy: -142.045991 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -378.932929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.932929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.932929 (E_RNA) where: Base-Base interactions energy: -265.106 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.176 local terms energy: -113.650365 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -16.466 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -721.501690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.501690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.501690 (E_RNA) where: Base-Base interactions energy: -527.363 where: short stacking energy: -222.961 Base-Backbone interact. energy: 1.100 local terms energy: -195.238646 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -712.597496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.597496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.597496 (E_RNA) where: Base-Base interactions energy: -499.624 where: short stacking energy: -208.062 Base-Backbone interact. energy: -1.187 local terms energy: -211.786728 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -652.927138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.927138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.927138 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -216.167 Base-Backbone interact. energy: -0.142 local terms energy: -211.358223 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -25.682 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -631.031714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.031714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.031714 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -182.201 Base-Backbone interact. energy: -2.094 local terms energy: -186.047663 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -617.980155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.980155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.980155 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -183.345 Base-Backbone interact. energy: -1.042 local terms energy: -200.353604 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -28.953 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: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -593.722950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.722950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722950 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -173.821 Base-Backbone interact. energy: -1.399 local terms energy: -174.978626 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.051 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -531.663565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.663565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.663565 (E_RNA) where: Base-Base interactions energy: -357.754 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.393 local terms energy: -173.516720 where: bonds (distance) C4'-P energy: -34.938 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -41.919 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: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -545.372489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.372489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.372489 (E_RNA) where: Base-Base interactions energy: -382.714 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.512 local terms energy: -162.146640 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -34.910 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: 291 Temperature: 1.300000 Total energy: -461.563178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.563178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.563178 (E_RNA) where: Base-Base interactions energy: -317.909 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.390 local terms energy: -143.263926 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -369.167430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.167430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.167430 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.833 local terms energy: -131.917750 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -19.095 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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -695.214996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.214996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.214996 (E_RNA) where: Base-Base interactions energy: -494.904 where: short stacking energy: -192.702 Base-Backbone interact. energy: -1.124 local terms energy: -199.186742 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -707.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.860048 (E_RNA) where: Base-Base interactions energy: -504.771 where: short stacking energy: -213.982 Base-Backbone interact. energy: -0.093 local terms energy: -202.996365 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -657.812296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.812296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.812296 (E_RNA) where: Base-Base interactions energy: -471.940 where: short stacking energy: -202.837 Base-Backbone interact. energy: -0.199 local terms energy: -185.673558 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -652.631057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.631057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.631057 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -192.321 Base-Backbone interact. energy: 0.635 local terms energy: -209.714153 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -595.208372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.208372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208372 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -175.983 Base-Backbone interact. energy: 0.088 local terms energy: -172.224059 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -613.769169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.769169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.769169 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.315 local terms energy: -172.679259 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -577.363673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.363673 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.265 local terms energy: -176.174160 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -509.629617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629617 (E_RNA) where: Base-Base interactions energy: -337.272 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.093 local terms energy: -172.265408 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -43.338 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: 292 Temperature: 1.300000 Total energy: -480.308866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.308866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.308866 (E_RNA) where: Base-Base interactions energy: -320.439 where: short stacking energy: -137.383 Base-Backbone interact. energy: 0.797 local terms energy: -160.667144 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -361.040924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.040924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.040924 (E_RNA) where: Base-Base interactions energy: -221.872 where: short stacking energy: -99.685 Base-Backbone interact. energy: -0.982 local terms energy: -138.186275 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -705.226520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.226520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.226520 (E_RNA) where: Base-Base interactions energy: -511.124 where: short stacking energy: -215.167 Base-Backbone interact. energy: -0.812 local terms energy: -193.290505 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -663.812519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.812519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.812519 (E_RNA) where: Base-Base interactions energy: -457.807 where: short stacking energy: -183.647 Base-Backbone interact. energy: -0.724 local terms energy: -205.281607 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -46.818 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -681.349503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.349503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.349503 (E_RNA) where: Base-Base interactions energy: -498.888 where: short stacking energy: -206.849 Base-Backbone interact. energy: 3.021 local terms energy: -185.482695 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -686.846876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.846876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.846876 (E_RNA) where: Base-Base interactions energy: -466.629 where: short stacking energy: -211.042 Base-Backbone interact. energy: -1.161 local terms energy: -219.056657 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -60.494 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -557.146765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146765 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -169.627 Base-Backbone interact. energy: -1.024 local terms energy: -170.823794 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -35.809 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -610.757481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.757481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.757481 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.337 local terms energy: -181.784542 where: bonds (distance) C4'-P energy: -35.184 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -43.675 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: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -567.637811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637811 (E_RNA) where: Base-Base interactions energy: -396.382 where: short stacking energy: -165.120 Base-Backbone interact. energy: -3.691 local terms energy: -167.564949 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -497.960052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.960052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.960052 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.544 local terms energy: -153.626884 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -456.207836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.207836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.207836 (E_RNA) where: Base-Base interactions energy: -315.938 where: short stacking energy: -129.014 Base-Backbone interact. energy: 1.473 local terms energy: -141.742355 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -22.160 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -389.709287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.709287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.709287 (E_RNA) where: Base-Base interactions energy: -247.189 where: short stacking energy: -104.936 Base-Backbone interact. energy: 2.436 local terms energy: -144.955846 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -27.530 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: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -716.625508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.625508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.625508 (E_RNA) where: Base-Base interactions energy: -517.577 where: short stacking energy: -209.996 Base-Backbone interact. energy: -1.691 local terms energy: -197.357974 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -663.440629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.440629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.440629 (E_RNA) where: Base-Base interactions energy: -479.350 where: short stacking energy: -189.804 Base-Backbone interact. energy: -0.062 local terms energy: -184.029107 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.663 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -684.143411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.143411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.143411 (E_RNA) where: Base-Base interactions energy: -481.073 where: short stacking energy: -209.327 Base-Backbone interact. energy: -0.432 local terms energy: -202.638279 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -665.956982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.956982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.956982 (E_RNA) where: Base-Base interactions energy: -471.315 where: short stacking energy: -204.634 Base-Backbone interact. energy: -1.098 local terms energy: -193.544031 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -56.531 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -626.777540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.777540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.777540 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -185.997 Base-Backbone interact. energy: -0.917 local terms energy: -181.021145 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -49.047 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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -547.374068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374068 (E_RNA) where: Base-Base interactions energy: -361.707 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.730 local terms energy: -184.937481 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -583.774501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774501 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.830 local terms energy: -183.286413 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -505.124304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.124304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.124304 (E_RNA) where: Base-Base interactions energy: -348.281 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.049 local terms energy: -156.793821 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.168 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: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -388.719349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.719349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.719349 (E_RNA) where: Base-Base interactions energy: -255.480 where: short stacking energy: -117.891 Base-Backbone interact. energy: -1.783 local terms energy: -131.456418 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -437.217994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.217994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.217994 (E_RNA) where: Base-Base interactions energy: -300.358 where: short stacking energy: -130.685 Base-Backbone interact. energy: -1.256 local terms energy: -135.603283 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -26.789 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -731.375734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.375734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.375734 (E_RNA) where: Base-Base interactions energy: -512.249 where: short stacking energy: -207.396 Base-Backbone interact. energy: -3.935 local terms energy: -215.191843 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -685.345839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.345839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.345839 (E_RNA) where: Base-Base interactions energy: -495.084 where: short stacking energy: -213.954 Base-Backbone interact. energy: -0.585 local terms energy: -189.677109 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -652.518773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.518773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.518773 (E_RNA) where: Base-Base interactions energy: -479.356 where: short stacking energy: -191.799 Base-Backbone interact. energy: -0.493 local terms energy: -172.669531 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -46.523 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: 295 Temperature: 1.050000 Total energy: -669.367502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.367502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.367502 (E_RNA) where: Base-Base interactions energy: -459.708 where: short stacking energy: -210.939 Base-Backbone interact. energy: -0.058 local terms energy: -209.602028 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -638.055335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.055335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.055335 (E_RNA) where: Base-Base interactions energy: -460.873 where: short stacking energy: -189.584 Base-Backbone interact. energy: -2.090 local terms energy: -175.092553 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -26.028 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -571.925751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925751 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -172.410 Base-Backbone interact. energy: -1.107 local terms energy: -187.879215 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -37.106 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -508.116145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.116145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.116145 (E_RNA) where: Base-Base interactions energy: -339.748 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.191 local terms energy: -168.176856 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -39.522 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -474.617523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.617523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.617523 (E_RNA) where: Base-Base interactions energy: -315.945 where: short stacking energy: -139.441 Base-Backbone interact. energy: 0.680 local terms energy: -159.351724 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -458.849086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.849086 (E_RNA) where: Base-Base interactions energy: -307.030 where: short stacking energy: -133.402 Base-Backbone interact. energy: 0.066 local terms energy: -151.885507 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -28.657 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: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -428.490158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.490158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.490158 (E_RNA) where: Base-Base interactions energy: -284.369 where: short stacking energy: -130.197 Base-Backbone interact. energy: 1.529 local terms energy: -145.649934 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -21.420 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -709.414821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.414821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.414821 (E_RNA) where: Base-Base interactions energy: -502.452 where: short stacking energy: -211.667 Base-Backbone interact. energy: -0.317 local terms energy: -206.646181 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -725.248533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.248533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.248533 (E_RNA) where: Base-Base interactions energy: -524.523 where: short stacking energy: -208.676 Base-Backbone interact. energy: 0.444 local terms energy: -201.169693 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -658.259719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.259719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.259719 (E_RNA) where: Base-Base interactions energy: -476.947 where: short stacking energy: -191.202 Base-Backbone interact. energy: 0.657 local terms energy: -181.969547 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -645.681226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.681226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.681226 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -192.540 Base-Backbone interact. energy: -1.513 local terms energy: -212.063156 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -619.367868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.367868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.367868 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -181.699 Base-Backbone interact. energy: 4.729 local terms energy: -188.100018 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -544.196353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.196353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196353 (E_RNA) where: Base-Base interactions energy: -385.928 where: short stacking energy: -170.635 Base-Backbone interact. energy: -1.219 local terms energy: -157.049273 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -42.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -521.257771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.257771 (E_RNA) where: Base-Base interactions energy: -343.248 where: short stacking energy: -156.783 Base-Backbone interact. energy: -1.120 local terms energy: -176.889422 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -479.973908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.973908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.973908 (E_RNA) where: Base-Base interactions energy: -317.107 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.887 local terms energy: -161.979963 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -25.479 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -427.885424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.885424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.885424 (E_RNA) where: Base-Base interactions energy: -277.270 where: short stacking energy: -125.462 Base-Backbone interact. energy: 0.495 local terms energy: -151.110369 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -424.270189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.270189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.270189 (E_RNA) where: Base-Base interactions energy: -277.950 where: short stacking energy: -118.513 Base-Backbone interact. energy: -1.289 local terms energy: -145.032091 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -13.736 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -712.009658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.009658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.009658 (E_RNA) where: Base-Base interactions energy: -506.726 where: short stacking energy: -221.306 Base-Backbone interact. energy: -0.370 local terms energy: -204.914176 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -711.533912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.533912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.533912 (E_RNA) where: Base-Base interactions energy: -505.088 where: short stacking energy: -210.418 Base-Backbone interact. energy: -1.765 local terms energy: -204.680403 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -667.563108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.563108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.563108 (E_RNA) where: Base-Base interactions energy: -475.662 where: short stacking energy: -186.902 Base-Backbone interact. energy: -1.277 local terms energy: -190.624086 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -632.346914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.346914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.346914 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -207.210 Base-Backbone interact. energy: -0.076 local terms energy: -201.344673 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -617.920322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.920322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.920322 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -171.324 Base-Backbone interact. energy: -0.906 local terms energy: -176.407276 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -36.396 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -558.624925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624925 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -172.133 Base-Backbone interact. energy: -1.626 local terms energy: -175.925357 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -44.690 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -491.818001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.818001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.818001 (E_RNA) where: Base-Base interactions energy: -335.336 where: short stacking energy: -143.356 Base-Backbone interact. energy: -1.431 local terms energy: -155.051563 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -490.214485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.214485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214485 (E_RNA) where: Base-Base interactions energy: -326.823 where: short stacking energy: -132.012 Base-Backbone interact. energy: -0.164 local terms energy: -163.227448 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -18.849 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -433.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.037928 (E_RNA) where: Base-Base interactions energy: -289.030 where: short stacking energy: -128.040 Base-Backbone interact. energy: 0.412 local terms energy: -144.420066 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -18.108 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -441.024586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.024586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.024586 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -130.756 Base-Backbone interact. energy: -1.389 local terms energy: -144.346263 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -723.298744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.298744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.298744 (E_RNA) where: Base-Base interactions energy: -516.198 where: short stacking energy: -218.713 Base-Backbone interact. energy: -1.276 local terms energy: -205.825193 where: bonds (distance) C4'-P energy: -36.683 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -702.991772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.991772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.991772 (E_RNA) where: Base-Base interactions energy: -499.096 where: short stacking energy: -216.025 Base-Backbone interact. energy: -0.291 local terms energy: -203.604561 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -55.464 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -689.508248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.508248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.508248 (E_RNA) where: Base-Base interactions energy: -474.800 where: short stacking energy: -206.202 Base-Backbone interact. energy: -2.308 local terms energy: -212.400376 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -63.091 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -641.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.875195 (E_RNA) where: Base-Base interactions energy: -474.150 where: short stacking energy: -189.714 Base-Backbone interact. energy: -0.997 local terms energy: -166.728112 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -595.253932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.253932 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -170.964 Base-Backbone interact. energy: -1.165 local terms energy: -159.778342 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -563.686470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686470 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -146.445 Base-Backbone interact. energy: -1.306 local terms energy: -172.661102 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -31.462 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -491.833302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.833302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833302 (E_RNA) where: Base-Base interactions energy: -315.974 where: short stacking energy: -148.087 Base-Backbone interact. energy: 1.685 local terms energy: -177.544665 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -514.595352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.595352 (E_RNA) where: Base-Base interactions energy: -346.762 where: short stacking energy: -149.607 Base-Backbone interact. energy: 2.073 local terms energy: -169.906509 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -469.301543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.301543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.301543 (E_RNA) where: Base-Base interactions energy: -310.471 where: short stacking energy: -132.306 Base-Backbone interact. energy: -0.279 local terms energy: -158.551143 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -409.006213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.006213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.006213 (E_RNA) where: Base-Base interactions energy: -283.739 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.516 local terms energy: -124.751405 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -22.359 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: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -719.231551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.231551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.231551 (E_RNA) where: Base-Base interactions energy: -532.820 where: short stacking energy: -219.313 Base-Backbone interact. energy: 0.154 local terms energy: -186.565785 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -47.447 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -694.571847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.571847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.571847 (E_RNA) where: Base-Base interactions energy: -485.271 where: short stacking energy: -219.026 Base-Backbone interact. energy: -1.138 local terms energy: -208.163592 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -59.791 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: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -684.780682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.780682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.780682 (E_RNA) where: Base-Base interactions energy: -482.609 where: short stacking energy: -202.958 Base-Backbone interact. energy: 0.883 local terms energy: -203.054681 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -628.044032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.044032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.044032 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -183.199 Base-Backbone interact. energy: -0.928 local terms energy: -182.187030 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -48.976 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: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -607.302518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.302518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302518 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -168.037 Base-Backbone interact. energy: -1.678 local terms energy: -176.244638 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -28.000 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -568.529520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529520 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -173.950 Base-Backbone interact. energy: -1.002 local terms energy: -183.267355 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -471.982911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.982911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.982911 (E_RNA) where: Base-Base interactions energy: -318.356 where: short stacking energy: -152.078 Base-Backbone interact. energy: -1.368 local terms energy: -152.258885 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -528.719557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.719557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.719557 (E_RNA) where: Base-Base interactions energy: -350.654 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.018 local terms energy: -178.047170 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -28.368 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -428.099268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.099268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.099268 (E_RNA) where: Base-Base interactions energy: -289.465 where: short stacking energy: -115.355 Base-Backbone interact. energy: 0.537 local terms energy: -139.170983 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -433.001525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.001525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.001525 (E_RNA) where: Base-Base interactions energy: -273.746 where: short stacking energy: -117.386 Base-Backbone interact. energy: -2.061 local terms energy: -157.194910 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -739.979926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.979926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.979926 (E_RNA) where: Base-Base interactions energy: -519.366 where: short stacking energy: -217.481 Base-Backbone interact. energy: -1.778 local terms energy: -218.835385 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -52.621 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -699.396223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.396223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.396223 (E_RNA) where: Base-Base interactions energy: -480.982 where: short stacking energy: -201.640 Base-Backbone interact. energy: -0.035 local terms energy: -218.378720 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -42.727 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -61.183 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: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -636.721896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.721896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.721896 (E_RNA) where: Base-Base interactions energy: -454.355 where: short stacking energy: -180.202 Base-Backbone interact. energy: -1.261 local terms energy: -181.105667 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -674.680027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.680027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.680027 (E_RNA) where: Base-Base interactions energy: -479.147 where: short stacking energy: -205.027 Base-Backbone interact. energy: -1.206 local terms energy: -194.326701 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -58.535 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -640.867999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.867999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.867999 (E_RNA) where: Base-Base interactions energy: -453.681 where: short stacking energy: -183.002 Base-Backbone interact. energy: -0.729 local terms energy: -186.458067 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -539.523385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.523385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523385 (E_RNA) where: Base-Base interactions energy: -385.061 where: short stacking energy: -160.332 Base-Backbone interact. energy: -1.242 local terms energy: -153.220679 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -20.459 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -517.002718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.002718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.002718 (E_RNA) where: Base-Base interactions energy: -358.408 where: short stacking energy: -163.456 Base-Backbone interact. energy: -1.228 local terms energy: -157.366742 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -38.801 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -446.628019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.628019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.628019 (E_RNA) where: Base-Base interactions energy: -285.300 where: short stacking energy: -121.767 Base-Backbone interact. energy: -1.022 local terms energy: -160.306655 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -465.961782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.961782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.961782 (E_RNA) where: Base-Base interactions energy: -315.295 where: short stacking energy: -136.975 Base-Backbone interact. energy: -1.062 local terms energy: -149.605226 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -403.122705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.122705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.122705 (E_RNA) where: Base-Base interactions energy: -256.084 where: short stacking energy: -105.757 Base-Backbone interact. energy: -1.444 local terms energy: -145.594377 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -27.654 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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -726.557957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.557957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.557957 (E_RNA) where: Base-Base interactions energy: -524.854 where: short stacking energy: -202.084 Base-Backbone interact. energy: -2.176 local terms energy: -199.528269 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -52.858 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -711.273841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.273841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.273841 (E_RNA) where: Base-Base interactions energy: -491.760 where: short stacking energy: -223.663 Base-Backbone interact. energy: -0.632 local terms energy: -218.881886 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -659.580836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.580836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.580836 (E_RNA) where: Base-Base interactions energy: -465.693 where: short stacking energy: -189.051 Base-Backbone interact. energy: -1.079 local terms energy: -192.809426 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.987 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: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -633.184868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.184868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.184868 (E_RNA) where: Base-Base interactions energy: -457.913 where: short stacking energy: -177.433 Base-Backbone interact. energy: -0.920 local terms energy: -174.352115 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -659.911387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.911387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.911387 (E_RNA) where: Base-Base interactions energy: -465.854 where: short stacking energy: -191.687 Base-Backbone interact. energy: 1.101 local terms energy: -195.157639 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -55.631 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -520.797826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.797826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797826 (E_RNA) where: Base-Base interactions energy: -358.756 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.834 local terms energy: -161.207470 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -31.049 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: 301 Temperature: 1.200000 Total energy: -512.178576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.178576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178576 (E_RNA) where: Base-Base interactions energy: -342.827 where: short stacking energy: -144.450 Base-Backbone interact. energy: 0.537 local terms energy: -169.888688 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -494.617458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.617458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.617458 (E_RNA) where: Base-Base interactions energy: -328.277 where: short stacking energy: -147.247 Base-Backbone interact. energy: -1.406 local terms energy: -164.934144 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -447.976244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.976244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.976244 (E_RNA) where: Base-Base interactions energy: -308.033 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.501 local terms energy: -139.443005 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -428.832364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.832364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.832364 (E_RNA) where: Base-Base interactions energy: -278.768 where: short stacking energy: -125.081 Base-Backbone interact. energy: -0.845 local terms energy: -149.219161 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -722.145371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.145371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.145371 (E_RNA) where: Base-Base interactions energy: -525.787 where: short stacking energy: -200.254 Base-Backbone interact. energy: -1.534 local terms energy: -194.823851 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -709.864312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.864312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.864312 (E_RNA) where: Base-Base interactions energy: -482.607 where: short stacking energy: -215.555 Base-Backbone interact. energy: -0.545 local terms energy: -226.711729 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -63.849 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -655.572338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.572338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.572338 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -176.943 Base-Backbone interact. energy: 0.312 local terms energy: -190.866594 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -643.426163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.426163 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -180.404 Base-Backbone interact. energy: -3.319 local terms energy: -196.995882 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -647.642337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.642337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.642337 (E_RNA) where: Base-Base interactions energy: -464.481 where: short stacking energy: -196.649 Base-Backbone interact. energy: -0.531 local terms energy: -182.629775 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -540.655305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.655305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655305 (E_RNA) where: Base-Base interactions energy: -384.423 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.737 local terms energy: -155.495353 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -36.959 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -502.744530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.744530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.744530 (E_RNA) where: Base-Base interactions energy: -334.597 where: short stacking energy: -139.856 Base-Backbone interact. energy: 0.524 local terms energy: -168.671553 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -460.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.519734 (E_RNA) where: Base-Base interactions energy: -293.806 where: short stacking energy: -124.008 Base-Backbone interact. energy: -2.447 local terms energy: -164.266789 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -456.630507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.630507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.630507 (E_RNA) where: Base-Base interactions energy: -297.398 where: short stacking energy: -120.951 Base-Backbone interact. energy: -0.834 local terms energy: -158.398559 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -420.522442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.522442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.522442 (E_RNA) where: Base-Base interactions energy: -289.172 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.745 local terms energy: -130.605303 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -726.768547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.768547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.768547 (E_RNA) where: Base-Base interactions energy: -531.845 where: short stacking energy: -216.901 Base-Backbone interact. energy: -1.432 local terms energy: -193.491753 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -692.988782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.988782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.988782 (E_RNA) where: Base-Base interactions energy: -472.159 where: short stacking energy: -213.079 Base-Backbone interact. energy: -0.594 local terms energy: -220.235697 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -656.404928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.404928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.404928 (E_RNA) where: Base-Base interactions energy: -481.497 where: short stacking energy: -199.751 Base-Backbone interact. energy: 1.483 local terms energy: -176.390990 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -40.495 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -661.764622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.764622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.764622 (E_RNA) where: Base-Base interactions energy: -466.674 where: short stacking energy: -189.956 Base-Backbone interact. energy: 1.831 local terms energy: -196.921090 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -635.962379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.962379 (E_RNA) where: Base-Base interactions energy: -453.393 where: short stacking energy: -188.886 Base-Backbone interact. energy: -0.523 local terms energy: -182.046776 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -50.528 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -555.859281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859281 (E_RNA) where: Base-Base interactions energy: -374.315 where: short stacking energy: -168.106 Base-Backbone interact. energy: 0.583 local terms energy: -182.127544 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -45.678 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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -473.242854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.242854 (E_RNA) where: Base-Base interactions energy: -304.961 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.374 local terms energy: -167.907931 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -38.322 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: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -464.222551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.222551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.222551 (E_RNA) where: Base-Base interactions energy: -305.016 where: short stacking energy: -124.528 Base-Backbone interact. energy: -1.231 local terms energy: -157.975490 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -26.081 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -429.649256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.649256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.649256 (E_RNA) where: Base-Base interactions energy: -292.776 where: short stacking energy: -119.435 Base-Backbone interact. energy: -1.068 local terms energy: -135.805314 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -455.069400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.069400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.069400 (E_RNA) where: Base-Base interactions energy: -298.828 where: short stacking energy: -127.860 Base-Backbone interact. energy: -1.495 local terms energy: -154.746549 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -22.781 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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -702.435290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.435290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.435290 (E_RNA) where: Base-Base interactions energy: -477.121 where: short stacking energy: -212.369 Base-Backbone interact. energy: -1.070 local terms energy: -224.244307 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -699.688408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.688408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.688408 (E_RNA) where: Base-Base interactions energy: -508.194 where: short stacking energy: -201.195 Base-Backbone interact. energy: -0.284 local terms energy: -191.210451 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -31.454 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -688.891954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.891954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.891954 (E_RNA) where: Base-Base interactions energy: -501.814 where: short stacking energy: -214.294 Base-Backbone interact. energy: -0.126 local terms energy: -186.952068 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -54.536 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -645.840546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.840546 (E_RNA) where: Base-Base interactions energy: -456.467 where: short stacking energy: -184.087 Base-Backbone interact. energy: -2.239 local terms energy: -187.134372 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -38.672 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -635.748839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.748839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.748839 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -182.266 Base-Backbone interact. energy: -1.228 local terms energy: -204.159041 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -35.365 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -553.576890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.576890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.576890 (E_RNA) where: Base-Base interactions energy: -370.242 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.407 local terms energy: -182.927247 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -45.797 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: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -464.908516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.908516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.908516 (E_RNA) where: Base-Base interactions energy: -299.266 where: short stacking energy: -137.178 Base-Backbone interact. energy: -0.593 local terms energy: -165.049750 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -465.014980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.014980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.014980 (E_RNA) where: Base-Base interactions energy: -310.279 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.225 local terms energy: -154.510142 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -444.142989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.142989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.142989 (E_RNA) where: Base-Base interactions energy: -298.022 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.705 local terms energy: -145.416112 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -26.551 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -404.083836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.083836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.083836 (E_RNA) where: Base-Base interactions energy: -271.252 where: short stacking energy: -118.937 Base-Backbone interact. energy: -0.442 local terms energy: -132.389854 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -28.664 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -704.845819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.845819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.845819 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -210.678 Base-Backbone interact. energy: -0.395 local terms energy: -221.444268 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -67.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -672.268160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.268160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.268160 (E_RNA) where: Base-Base interactions energy: -478.792 where: short stacking energy: -187.542 Base-Backbone interact. energy: -1.773 local terms energy: -191.703284 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -691.113210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.113210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.113210 (E_RNA) where: Base-Base interactions energy: -494.419 where: short stacking energy: -208.880 Base-Backbone interact. energy: -0.151 local terms energy: -196.543595 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -58.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -636.357962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.357962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.357962 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -186.023 Base-Backbone interact. energy: -0.919 local terms energy: -193.286277 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -626.635024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.635024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.635024 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -185.952 Base-Backbone interact. energy: -1.097 local terms energy: -180.192227 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -26.570 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -529.285506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.285506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.285506 (E_RNA) where: Base-Base interactions energy: -346.270 where: short stacking energy: -153.100 Base-Backbone interact. energy: -1.286 local terms energy: -181.728993 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -480.183940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.183940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.183940 (E_RNA) where: Base-Base interactions energy: -326.140 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.730 local terms energy: -153.314540 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -451.265301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.265301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.265301 (E_RNA) where: Base-Base interactions energy: -305.706 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.816 local terms energy: -144.743633 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -441.172787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.172787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.172787 (E_RNA) where: Base-Base interactions energy: -289.167 where: short stacking energy: -124.102 Base-Backbone interact. energy: -0.470 local terms energy: -151.536445 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -23.225 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -455.606071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.606071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.606071 (E_RNA) where: Base-Base interactions energy: -306.377 where: short stacking energy: -128.526 Base-Backbone interact. energy: -1.122 local terms energy: -148.107871 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -717.946864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.946864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.946864 (E_RNA) where: Base-Base interactions energy: -485.917 where: short stacking energy: -214.817 Base-Backbone interact. energy: -0.791 local terms energy: -231.239180 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -32.406 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -696.808850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.808850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.808850 (E_RNA) where: Base-Base interactions energy: -493.483 where: short stacking energy: -201.921 Base-Backbone interact. energy: -2.488 local terms energy: -200.838692 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -696.710051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.710051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.710051 (E_RNA) where: Base-Base interactions energy: -507.507 where: short stacking energy: -207.734 Base-Backbone interact. energy: 0.399 local terms energy: -189.602592 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.849 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -639.789830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.789830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.789830 (E_RNA) where: Base-Base interactions energy: -453.651 where: short stacking energy: -186.712 Base-Backbone interact. energy: -1.221 local terms energy: -184.917318 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -636.078460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.078460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.078460 (E_RNA) where: Base-Base interactions energy: -457.740 where: short stacking energy: -185.823 Base-Backbone interact. energy: -1.017 local terms energy: -177.321462 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -571.845414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.845414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845414 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -175.051 Base-Backbone interact. energy: -0.643 local terms energy: -172.844286 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -45.845 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: 306 Temperature: 1.200000 Total energy: -497.974989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.974989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.974989 (E_RNA) where: Base-Base interactions energy: -319.909 where: short stacking energy: -159.129 Base-Backbone interact. energy: 1.089 local terms energy: -179.155206 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -21.906 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -459.705340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.705340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.705340 (E_RNA) where: Base-Base interactions energy: -304.034 where: short stacking energy: -149.961 Base-Backbone interact. energy: -2.244 local terms energy: -153.427626 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -464.658179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.658179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658179 (E_RNA) where: Base-Base interactions energy: -302.928 where: short stacking energy: -139.949 Base-Backbone interact. energy: 0.302 local terms energy: -162.032716 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -414.702617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.702617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.702617 (E_RNA) where: Base-Base interactions energy: -284.759 where: short stacking energy: -112.788 Base-Backbone interact. energy: -1.620 local terms energy: -128.323546 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -708.551441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.551441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.551441 (E_RNA) where: Base-Base interactions energy: -478.092 where: short stacking energy: -207.964 Base-Backbone interact. energy: 1.644 local terms energy: -232.104260 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -712.211261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.211261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.211261 (E_RNA) where: Base-Base interactions energy: -502.215 where: short stacking energy: -211.345 Base-Backbone interact. energy: 0.251 local terms energy: -210.247491 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -54.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -688.158652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.158652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.158652 (E_RNA) where: Base-Base interactions energy: -491.659 where: short stacking energy: -203.752 Base-Backbone interact. energy: -1.216 local terms energy: -195.283605 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -46.681 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -643.369171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.369171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.369171 (E_RNA) where: Base-Base interactions energy: -466.841 where: short stacking energy: -191.770 Base-Backbone interact. energy: 3.148 local terms energy: -179.676455 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -632.687012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.687012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.687012 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -186.556 Base-Backbone interact. energy: -0.474 local terms energy: -189.013938 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -48.362 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -553.675240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.675240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675240 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -178.161 Base-Backbone interact. energy: -0.462 local terms energy: -175.600407 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -483.463418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.463418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.463418 (E_RNA) where: Base-Base interactions energy: -301.359 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.357 local terms energy: -181.746905 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -448.267693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.267693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.267693 (E_RNA) where: Base-Base interactions energy: -298.695 where: short stacking energy: -126.048 Base-Backbone interact. energy: -1.941 local terms energy: -147.631837 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -422.045021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.045021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.045021 (E_RNA) where: Base-Base interactions energy: -269.968 where: short stacking energy: -114.563 Base-Backbone interact. energy: -1.976 local terms energy: -150.100253 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -427.278087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.278087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.278087 (E_RNA) where: Base-Base interactions energy: -282.499 where: short stacking energy: -132.599 Base-Backbone interact. energy: 0.451 local terms energy: -145.229286 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -722.859004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.859004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.859004 (E_RNA) where: Base-Base interactions energy: -503.681 where: short stacking energy: -216.595 Base-Backbone interact. energy: -0.085 local terms energy: -219.092788 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -704.475435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.475435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.475435 (E_RNA) where: Base-Base interactions energy: -490.339 where: short stacking energy: -210.711 Base-Backbone interact. energy: -0.164 local terms energy: -213.972734 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -684.762661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.762661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.762661 (E_RNA) where: Base-Base interactions energy: -493.412 where: short stacking energy: -195.810 Base-Backbone interact. energy: -1.870 local terms energy: -189.481284 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -642.154157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.154157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.154157 (E_RNA) where: Base-Base interactions energy: -463.276 where: short stacking energy: -181.070 Base-Backbone interact. energy: 0.949 local terms energy: -179.826994 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -636.561506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.561506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.561506 (E_RNA) where: Base-Base interactions energy: -454.239 where: short stacking energy: -175.955 Base-Backbone interact. energy: 1.954 local terms energy: -184.276614 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -565.911131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.911131 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -182.301 Base-Backbone interact. energy: -0.122 local terms energy: -192.192206 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -29.958 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -486.204093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.204093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.204093 (E_RNA) where: Base-Base interactions energy: -312.999 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.437 local terms energy: -172.768372 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -482.778178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.778178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.778178 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.366 local terms energy: -159.272391 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -32.591 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -436.506517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.506517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.506517 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -124.614 Base-Backbone interact. energy: -1.492 local terms energy: -147.046315 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -413.522201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.522201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.522201 (E_RNA) where: Base-Base interactions energy: -275.083 where: short stacking energy: -109.008 Base-Backbone interact. energy: -0.611 local terms energy: -137.828153 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -726.751920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.751920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.751920 (E_RNA) where: Base-Base interactions energy: -518.002 where: short stacking energy: -215.059 Base-Backbone interact. energy: -0.195 local terms energy: -208.554719 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -56.191 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: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -705.964602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.964602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.964602 (E_RNA) where: Base-Base interactions energy: -501.250 where: short stacking energy: -204.349 Base-Backbone interact. energy: -1.260 local terms energy: -203.455266 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -696.479198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.479198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.479198 (E_RNA) where: Base-Base interactions energy: -475.611 where: short stacking energy: -213.706 Base-Backbone interact. energy: -1.448 local terms energy: -219.420675 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -638.665789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.665789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.665789 (E_RNA) where: Base-Base interactions energy: -452.505 where: short stacking energy: -183.425 Base-Backbone interact. energy: -1.322 local terms energy: -184.839235 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.908 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -628.069021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.069021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069021 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.814 local terms energy: -185.495804 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -38.768 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -561.280590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.280590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.280590 (E_RNA) where: Base-Base interactions energy: -380.583 where: short stacking energy: -180.158 Base-Backbone interact. energy: -0.779 local terms energy: -179.917631 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -488.927108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.927108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.927108 (E_RNA) where: Base-Base interactions energy: -316.706 where: short stacking energy: -131.503 Base-Backbone interact. energy: -0.629 local terms energy: -171.592095 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -27.118 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -502.766388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766388 (E_RNA) where: Base-Base interactions energy: -336.037 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.810 local terms energy: -165.919191 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -24.941 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: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -447.560377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.560377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.560377 (E_RNA) where: Base-Base interactions energy: -297.639 where: short stacking energy: -146.114 Base-Backbone interact. energy: -1.897 local terms energy: -148.024485 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -424.986792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.986792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.986792 (E_RNA) where: Base-Base interactions energy: -276.842 where: short stacking energy: -121.012 Base-Backbone interact. energy: -1.101 local terms energy: -147.043146 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -21.263 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: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -733.120164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.120164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.120164 (E_RNA) where: Base-Base interactions energy: -523.785 where: short stacking energy: -225.366 Base-Backbone interact. energy: -1.028 local terms energy: -208.307313 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -62.283 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -687.489617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.489617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.489617 (E_RNA) where: Base-Base interactions energy: -500.578 where: short stacking energy: -192.670 Base-Backbone interact. energy: -3.686 local terms energy: -183.225145 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -683.239844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.239844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.239844 (E_RNA) where: Base-Base interactions energy: -476.583 where: short stacking energy: -221.100 Base-Backbone interact. energy: -1.682 local terms energy: -204.975239 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -650.446015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.446015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.446015 (E_RNA) where: Base-Base interactions energy: -448.362 where: short stacking energy: -191.551 Base-Backbone interact. energy: -3.652 local terms energy: -198.431977 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -616.158008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.158008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.158008 (E_RNA) where: Base-Base interactions energy: -440.532 where: short stacking energy: -176.875 Base-Backbone interact. energy: -0.431 local terms energy: -175.194293 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -606.869120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.869120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.869120 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -181.463 Base-Backbone interact. energy: 0.854 local terms energy: -182.411182 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -468.973200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.973200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.973200 (E_RNA) where: Base-Base interactions energy: -316.250 where: short stacking energy: -134.308 Base-Backbone interact. energy: -2.233 local terms energy: -150.490397 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -497.674720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.674720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.674720 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.635 local terms energy: -161.385974 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -428.096080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.096080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.096080 (E_RNA) where: Base-Base interactions energy: -270.400 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.289 local terms energy: -157.407066 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -34.963 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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -425.782795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.782795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.782795 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.215 local terms energy: -129.266329 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -718.195415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.195415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.195415 (E_RNA) where: Base-Base interactions energy: -507.878 where: short stacking energy: -205.007 Base-Backbone interact. energy: -0.893 local terms energy: -209.424548 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -693.304704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.304704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.304704 (E_RNA) where: Base-Base interactions energy: -472.600 where: short stacking energy: -208.394 Base-Backbone interact. energy: -1.826 local terms energy: -218.878437 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -68.368 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -682.790464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.790464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.790464 (E_RNA) where: Base-Base interactions energy: -474.301 where: short stacking energy: -200.708 Base-Backbone interact. energy: -1.688 local terms energy: -206.800967 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -33.442 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -639.303977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.303977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.303977 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -183.736 Base-Backbone interact. energy: -0.804 local terms energy: -195.272285 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -618.388825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.388825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.388825 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.739 local terms energy: -187.149379 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -31.335 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -583.926961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926961 (E_RNA) where: Base-Base interactions energy: -403.206 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.517 local terms energy: -180.204259 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -38.524 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -504.879650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.879650 (E_RNA) where: Base-Base interactions energy: -314.921 where: short stacking energy: -154.030 Base-Backbone interact. energy: -1.376 local terms energy: -188.582503 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -31.754 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: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -497.775214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.775214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.775214 (E_RNA) where: Base-Base interactions energy: -334.489 where: short stacking energy: -133.813 Base-Backbone interact. energy: 1.568 local terms energy: -164.854173 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -28.674 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -426.994515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.994515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.994515 (E_RNA) where: Base-Base interactions energy: -276.275 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.400 local terms energy: -150.319099 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -423.364836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.364836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.364836 (E_RNA) where: Base-Base interactions energy: -290.406 where: short stacking energy: -121.566 Base-Backbone interact. energy: -1.090 local terms energy: -131.868756 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -715.139319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.139319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.139319 (E_RNA) where: Base-Base interactions energy: -485.233 where: short stacking energy: -216.781 Base-Backbone interact. energy: -0.285 local terms energy: -229.621250 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -716.012303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.012303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.012303 (E_RNA) where: Base-Base interactions energy: -509.899 where: short stacking energy: -206.856 Base-Backbone interact. energy: 0.986 local terms energy: -207.099236 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -58.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -701.831751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.831751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.831751 (E_RNA) where: Base-Base interactions energy: -506.083 where: short stacking energy: -210.113 Base-Backbone interact. energy: 0.499 local terms energy: -196.247755 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -658.162173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.162173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.162173 (E_RNA) where: Base-Base interactions energy: -454.122 where: short stacking energy: -187.090 Base-Backbone interact. energy: -2.460 local terms energy: -201.580457 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -617.299536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.299536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.299536 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -191.950 Base-Backbone interact. energy: -1.547 local terms energy: -192.931556 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -617.718511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.718511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.718511 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -175.667 Base-Backbone interact. energy: 0.150 local terms energy: -178.259950 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -482.121985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.121985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.121985 (E_RNA) where: Base-Base interactions energy: -321.058 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.482 local terms energy: -160.581200 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -519.281918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.281918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.281918 (E_RNA) where: Base-Base interactions energy: -354.840 where: short stacking energy: -145.333 Base-Backbone interact. energy: 1.045 local terms energy: -165.486095 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -449.624663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.624663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.624663 (E_RNA) where: Base-Base interactions energy: -313.366 where: short stacking energy: -136.224 Base-Backbone interact. energy: 0.566 local terms energy: -136.823961 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -422.974025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.974025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.974025 (E_RNA) where: Base-Base interactions energy: -285.732 where: short stacking energy: -123.154 Base-Backbone interact. energy: 0.387 local terms energy: -137.629093 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -717.776286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.776286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.776286 (E_RNA) where: Base-Base interactions energy: -491.928 where: short stacking energy: -221.994 Base-Backbone interact. energy: -1.213 local terms energy: -224.635139 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -727.332617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.332617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.332617 (E_RNA) where: Base-Base interactions energy: -519.820 where: short stacking energy: -216.085 Base-Backbone interact. energy: -0.439 local terms energy: -207.074103 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -694.094230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.094230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.094230 (E_RNA) where: Base-Base interactions energy: -494.884 where: short stacking energy: -200.620 Base-Backbone interact. energy: 0.518 local terms energy: -199.727713 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -647.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.521702 (E_RNA) where: Base-Base interactions energy: -445.839 where: short stacking energy: -188.183 Base-Backbone interact. energy: -1.489 local terms energy: -200.193997 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -598.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.089152 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -181.380 Base-Backbone interact. energy: -0.517 local terms energy: -191.338926 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -49.015 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -614.192736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.192736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.192736 (E_RNA) where: Base-Base interactions energy: -433.615 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.558 local terms energy: -180.019714 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -476.317356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.317356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.317356 (E_RNA) where: Base-Base interactions energy: -305.915 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.960 local terms energy: -169.442169 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -523.173341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.173341 (E_RNA) where: Base-Base interactions energy: -356.700 where: short stacking energy: -148.923 Base-Backbone interact. energy: -1.273 local terms energy: -165.200474 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -469.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.553441 (E_RNA) where: Base-Base interactions energy: -314.215 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.802 local terms energy: -154.536287 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -388.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.325642 (E_RNA) where: Base-Base interactions energy: -253.863 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.843 local terms energy: -133.620256 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -16.778 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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -726.351473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.351473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.351473 (E_RNA) where: Base-Base interactions energy: -515.754 where: short stacking energy: -214.390 Base-Backbone interact. energy: 0.129 local terms energy: -210.726769 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -715.874363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.874363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.874363 (E_RNA) where: Base-Base interactions energy: -490.114 where: short stacking energy: -231.087 Base-Backbone interact. energy: -1.225 local terms energy: -224.535258 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -67.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -683.633228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.633228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.633228 (E_RNA) where: Base-Base interactions energy: -473.850 where: short stacking energy: -196.002 Base-Backbone interact. energy: -1.209 local terms energy: -208.574407 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -648.631944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.631944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.631944 (E_RNA) where: Base-Base interactions energy: -460.084 where: short stacking energy: -187.995 Base-Backbone interact. energy: -1.707 local terms energy: -186.840984 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -619.259250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.259250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.259250 (E_RNA) where: Base-Base interactions energy: -460.134 where: short stacking energy: -199.014 Base-Backbone interact. energy: 0.391 local terms energy: -159.516695 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -39.518 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -591.008850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008850 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -171.880 Base-Backbone interact. energy: 0.005 local terms energy: -184.970102 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -47.333 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -515.260982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.260982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.260982 (E_RNA) where: Base-Base interactions energy: -353.221 where: short stacking energy: -145.605 Base-Backbone interact. energy: -2.014 local terms energy: -160.026257 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -480.152255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.152255 (E_RNA) where: Base-Base interactions energy: -304.446 where: short stacking energy: -139.585 Base-Backbone interact. energy: 0.199 local terms energy: -175.905314 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -431.134693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.134693 (E_RNA) where: Base-Base interactions energy: -278.045 where: short stacking energy: -117.647 Base-Backbone interact. energy: -1.642 local terms energy: -151.446941 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -393.895319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.895319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.895319 (E_RNA) where: Base-Base interactions energy: -255.255 where: short stacking energy: -109.323 Base-Backbone interact. energy: 3.022 local terms energy: -141.662981 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -22.130 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: 315 Temperature: 0.900000 Total energy: -717.526670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.526670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.526670 (E_RNA) where: Base-Base interactions energy: -500.170 where: short stacking energy: -204.293 Base-Backbone interact. energy: -0.453 local terms energy: -216.903827 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -54.850 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -708.306513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.306513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.306513 (E_RNA) where: Base-Base interactions energy: -498.799 where: short stacking energy: -207.216 Base-Backbone interact. energy: 0.079 local terms energy: -209.587081 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -56.460 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -684.267822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.267822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.267822 (E_RNA) where: Base-Base interactions energy: -466.523 where: short stacking energy: -210.203 Base-Backbone interact. energy: -0.923 local terms energy: -216.822529 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -635.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.072904 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -183.632 Base-Backbone interact. energy: -1.598 local terms energy: -193.714108 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.973 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -617.509446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.509446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.509446 (E_RNA) where: Base-Base interactions energy: -450.925 where: short stacking energy: -182.794 Base-Backbone interact. energy: -0.780 local terms energy: -165.803700 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -588.424888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.424888 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -178.048 Base-Backbone interact. energy: -1.169 local terms energy: -183.069122 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -516.524728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.524728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524728 (E_RNA) where: Base-Base interactions energy: -351.355 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.241 local terms energy: -164.928205 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -468.134663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.134663 (E_RNA) where: Base-Base interactions energy: -306.972 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.798 local terms energy: -160.364368 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -441.050545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.050545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.050545 (E_RNA) where: Base-Base interactions energy: -284.584 where: short stacking energy: -123.114 Base-Backbone interact. energy: -0.945 local terms energy: -155.521746 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -424.353013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.353013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.353013 (E_RNA) where: Base-Base interactions energy: -270.772 where: short stacking energy: -119.756 Base-Backbone interact. energy: -1.623 local terms energy: -151.957397 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -720.930483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.930483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.930483 (E_RNA) where: Base-Base interactions energy: -509.891 where: short stacking energy: -213.184 Base-Backbone interact. energy: 0.043 local terms energy: -211.082465 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -32.010 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: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -714.777579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.777579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.777579 (E_RNA) where: Base-Base interactions energy: -505.200 where: short stacking energy: -206.748 Base-Backbone interact. energy: -1.908 local terms energy: -207.668619 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -53.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -663.488411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.488411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.488411 (E_RNA) where: Base-Base interactions energy: -459.819 where: short stacking energy: -204.979 Base-Backbone interact. energy: -1.610 local terms energy: -202.058721 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -59.355 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -645.263525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.263525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.263525 (E_RNA) where: Base-Base interactions energy: -461.730 where: short stacking energy: -189.891 Base-Backbone interact. energy: -1.840 local terms energy: -181.692753 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -606.629231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.629231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.629231 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -179.423 Base-Backbone interact. energy: -0.339 local terms energy: -185.447958 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -629.201271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.201271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.201271 (E_RNA) where: Base-Base interactions energy: -446.675 where: short stacking energy: -181.674 Base-Backbone interact. energy: -0.812 local terms energy: -181.714500 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -41.866 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -522.055150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.055150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.055150 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -150.644 Base-Backbone interact. energy: -1.555 local terms energy: -152.795438 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -460.323476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.323476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.323476 (E_RNA) where: Base-Base interactions energy: -302.536 where: short stacking energy: -142.647 Base-Backbone interact. energy: 3.500 local terms energy: -161.287584 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -446.779884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.779884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.779884 (E_RNA) where: Base-Base interactions energy: -300.962 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.296 local terms energy: -145.522002 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -436.591517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.591517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.591517 (E_RNA) where: Base-Base interactions energy: -289.016 where: short stacking energy: -136.643 Base-Backbone interact. energy: 1.076 local terms energy: -148.651587 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -24.165 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -730.678763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.678763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.678763 (E_RNA) where: Base-Base interactions energy: -516.237 where: short stacking energy: -214.528 Base-Backbone interact. energy: -0.340 local terms energy: -214.101891 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -693.524254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.524254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.524254 (E_RNA) where: Base-Base interactions energy: -490.607 where: short stacking energy: -201.160 Base-Backbone interact. energy: -0.825 local terms energy: -202.092161 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -34.131 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: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -671.667758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.667758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.667758 (E_RNA) where: Base-Base interactions energy: -470.438 where: short stacking energy: -210.226 Base-Backbone interact. energy: -2.364 local terms energy: -198.865629 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -58.793 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -636.349721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.349721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.349721 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -177.426 Base-Backbone interact. energy: -1.893 local terms energy: -189.996679 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -634.149645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.149645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.149645 (E_RNA) where: Base-Base interactions energy: -444.862 where: short stacking energy: -202.220 Base-Backbone interact. energy: 1.391 local terms energy: -190.679348 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -54.152 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -607.262952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.262952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.262952 (E_RNA) where: Base-Base interactions energy: -448.002 where: short stacking energy: -171.126 Base-Backbone interact. energy: 0.187 local terms energy: -159.448390 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -537.140658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.140658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.140658 (E_RNA) where: Base-Base interactions energy: -365.867 where: short stacking energy: -151.412 Base-Backbone interact. energy: -1.827 local terms energy: -169.447204 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -464.506939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.506939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.506939 (E_RNA) where: Base-Base interactions energy: -303.767 where: short stacking energy: -138.274 Base-Backbone interact. energy: -0.746 local terms energy: -159.994308 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -33.291 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: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -431.427298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.427298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.427298 (E_RNA) where: Base-Base interactions energy: -283.543 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.563 local terms energy: -147.321841 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -448.924679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.924679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.924679 (E_RNA) where: Base-Base interactions energy: -312.758 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.451 local terms energy: -135.715943 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -724.048568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.048568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.048568 (E_RNA) where: Base-Base interactions energy: -505.104 where: short stacking energy: -208.645 Base-Backbone interact. energy: -0.466 local terms energy: -218.478415 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -688.062401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.062401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.062401 (E_RNA) where: Base-Base interactions energy: -479.224 where: short stacking energy: -200.775 Base-Backbone interact. energy: -1.683 local terms energy: -207.155292 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -53.600 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -661.520835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.520835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.520835 (E_RNA) where: Base-Base interactions energy: -464.397 where: short stacking energy: -192.610 Base-Backbone interact. energy: -3.446 local terms energy: -193.677958 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -50.796 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -638.935537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.935537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.935537 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -195.379 Base-Backbone interact. energy: -2.761 local terms energy: -195.794253 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -630.190560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.190560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.190560 (E_RNA) where: Base-Base interactions energy: -447.515 where: short stacking energy: -183.296 Base-Backbone interact. energy: -1.240 local terms energy: -181.435544 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -595.361450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.361450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361450 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.178 local terms energy: -193.751620 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -517.283893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.283893 (E_RNA) where: Base-Base interactions energy: -350.158 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.985 local terms energy: -166.141213 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -461.713304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.713304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.713304 (E_RNA) where: Base-Base interactions energy: -301.696 where: short stacking energy: -135.167 Base-Backbone interact. energy: -1.332 local terms energy: -158.684868 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -413.424006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.424006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.424006 (E_RNA) where: Base-Base interactions energy: -276.730 where: short stacking energy: -124.068 Base-Backbone interact. energy: -2.224 local terms energy: -134.470644 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -440.354841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.354841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.354841 (E_RNA) where: Base-Base interactions energy: -299.853 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.152 local terms energy: -140.350022 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -727.741453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.741453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.741453 (E_RNA) where: Base-Base interactions energy: -521.056 where: short stacking energy: -214.572 Base-Backbone interact. energy: 0.849 local terms energy: -207.534364 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -57.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -693.528062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.528062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.528062 (E_RNA) where: Base-Base interactions energy: -484.497 where: short stacking energy: -195.438 Base-Backbone interact. energy: -2.846 local terms energy: -206.185178 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -642.761909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.761909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.761909 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -186.636 Base-Backbone interact. energy: -0.761 local terms energy: -188.775982 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -48.353 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -657.677987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.677987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.677987 (E_RNA) where: Base-Base interactions energy: -458.106 where: short stacking energy: -199.331 Base-Backbone interact. energy: -1.102 local terms energy: -198.469809 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -613.264029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.264029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.264029 (E_RNA) where: Base-Base interactions energy: -446.303 where: short stacking energy: -170.283 Base-Backbone interact. energy: -1.909 local terms energy: -165.052229 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -609.800131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.800131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.800131 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -189.002 Base-Backbone interact. energy: -0.050 local terms energy: -185.975201 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -56.346 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -490.665767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.665767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.665767 (E_RNA) where: Base-Base interactions energy: -327.756 where: short stacking energy: -150.669 Base-Backbone interact. energy: 2.801 local terms energy: -165.710460 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -31.266 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -466.659114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.659114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.659114 (E_RNA) where: Base-Base interactions energy: -311.798 where: short stacking energy: -141.955 Base-Backbone interact. energy: 0.175 local terms energy: -155.035957 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -38.452 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -409.204895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.204895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.204895 (E_RNA) where: Base-Base interactions energy: -272.156 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.265 local terms energy: -136.784048 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -431.823571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.823571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.823571 (E_RNA) where: Base-Base interactions energy: -295.756 where: short stacking energy: -132.695 Base-Backbone interact. energy: -0.274 local terms energy: -135.794208 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -28.984 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -707.470281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.470281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.470281 (E_RNA) where: Base-Base interactions energy: -506.368 where: short stacking energy: -205.143 Base-Backbone interact. energy: -0.782 local terms energy: -200.320518 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -720.336557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.336557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.336557 (E_RNA) where: Base-Base interactions energy: -505.395 where: short stacking energy: -217.527 Base-Backbone interact. energy: -0.799 local terms energy: -214.142339 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -57.924 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: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -683.944385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.944385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.944385 (E_RNA) where: Base-Base interactions energy: -479.500 where: short stacking energy: -211.560 Base-Backbone interact. energy: -0.809 local terms energy: -203.636018 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -644.146383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.146383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.146383 (E_RNA) where: Base-Base interactions energy: -456.663 where: short stacking energy: -184.124 Base-Backbone interact. energy: -2.797 local terms energy: -184.685959 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -49.106 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -624.932240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.932240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.932240 (E_RNA) where: Base-Base interactions energy: -450.207 where: short stacking energy: -177.044 Base-Backbone interact. energy: -1.171 local terms energy: -173.553466 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -40.284 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -592.740990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740990 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -189.444 Base-Backbone interact. energy: -0.483 local terms energy: -176.748464 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -538.641744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641744 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -159.409 Base-Backbone interact. energy: 1.451 local terms energy: -175.802529 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -444.174867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.174867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.174867 (E_RNA) where: Base-Base interactions energy: -298.792 where: short stacking energy: -138.756 Base-Backbone interact. energy: -0.407 local terms energy: -144.975149 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -27.536 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -441.338115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.338115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.338115 (E_RNA) where: Base-Base interactions energy: -294.507 where: short stacking energy: -112.873 Base-Backbone interact. energy: -2.079 local terms energy: -144.752852 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -445.846326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.846326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.846326 (E_RNA) where: Base-Base interactions energy: -304.050 where: short stacking energy: -132.150 Base-Backbone interact. energy: -1.323 local terms energy: -140.473476 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -20.163 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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -689.384219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.384219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.384219 (E_RNA) where: Base-Base interactions energy: -475.127 where: short stacking energy: -207.036 Base-Backbone interact. energy: -1.036 local terms energy: -213.221264 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -52.184 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: 321 Temperature: 0.950000 Total energy: -718.774156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.774156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.774156 (E_RNA) where: Base-Base interactions energy: -507.073 where: short stacking energy: -216.535 Base-Backbone interact. energy: -0.153 local terms energy: -211.548553 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -684.119346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.119346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.119346 (E_RNA) where: Base-Base interactions energy: -481.575 where: short stacking energy: -219.641 Base-Backbone interact. energy: -0.043 local terms energy: -202.501542 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -65.762 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -634.179570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.179570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.179570 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -181.055 Base-Backbone interact. energy: 0.668 local terms energy: -189.830900 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -619.724516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.724516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.724516 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -169.648 Base-Backbone interact. energy: -2.323 local terms energy: -191.877097 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -47.038 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -570.682786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.682786 (E_RNA) where: Base-Base interactions energy: -385.915 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.566 local terms energy: -184.201770 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -26.052 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -530.417808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.417808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.417808 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -173.952 Base-Backbone interact. energy: -1.387 local terms energy: -160.947751 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.843 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: 321 Temperature: 1.250000 Total energy: -505.779807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.779807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.779807 (E_RNA) where: Base-Base interactions energy: -358.216 where: short stacking energy: -155.579 Base-Backbone interact. energy: 1.001 local terms energy: -148.565090 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -424.652956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.652956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.652956 (E_RNA) where: Base-Base interactions energy: -282.112 where: short stacking energy: -130.406 Base-Backbone interact. energy: 4.233 local terms energy: -146.773827 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -403.835537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.835537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.835537 (E_RNA) where: Base-Base interactions energy: -264.121 where: short stacking energy: -105.574 Base-Backbone interact. energy: -1.737 local terms energy: -137.977999 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -708.907000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.907000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.907000 (E_RNA) where: Base-Base interactions energy: -495.899 where: short stacking energy: -201.210 Base-Backbone interact. energy: -1.213 local terms energy: -211.794894 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -716.042005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.042005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.042005 (E_RNA) where: Base-Base interactions energy: -512.429 where: short stacking energy: -222.918 Base-Backbone interact. energy: -0.305 local terms energy: -203.307991 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -47.104 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -55.401 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: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -694.592336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.592336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.592336 (E_RNA) where: Base-Base interactions energy: -480.477 where: short stacking energy: -224.581 Base-Backbone interact. energy: -0.123 local terms energy: -213.992941 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -63.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -630.527994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.527994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.527994 (E_RNA) where: Base-Base interactions energy: -462.122 where: short stacking energy: -200.694 Base-Backbone interact. energy: -1.412 local terms energy: -166.994061 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -633.985002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.985002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.985002 (E_RNA) where: Base-Base interactions energy: -455.864 where: short stacking energy: -186.981 Base-Backbone interact. energy: -1.705 local terms energy: -176.416083 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -579.104013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.104013 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -177.193 Base-Backbone interact. energy: -0.351 local terms energy: -179.150007 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -516.227822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.227822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.227822 (E_RNA) where: Base-Base interactions energy: -353.495 where: short stacking energy: -148.971 Base-Backbone interact. energy: 0.795 local terms energy: -163.527605 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -466.248038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.248038 (E_RNA) where: Base-Base interactions energy: -310.583 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.842 local terms energy: -154.823362 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -431.074638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.074638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.074638 (E_RNA) where: Base-Base interactions energy: -288.360 where: short stacking energy: -117.993 Base-Backbone interact. energy: 0.109 local terms energy: -142.824334 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -428.651630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.651630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.651630 (E_RNA) where: Base-Base interactions energy: -285.968 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.742 local terms energy: -141.941767 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -713.424547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.424547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.424547 (E_RNA) where: Base-Base interactions energy: -499.221 where: short stacking energy: -215.468 Base-Backbone interact. energy: -0.331 local terms energy: -213.873126 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -59.883 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -719.569680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.569680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.569680 (E_RNA) where: Base-Base interactions energy: -505.193 where: short stacking energy: -208.947 Base-Backbone interact. energy: -0.274 local terms energy: -214.102354 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -55.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -671.174408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.174408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.174408 (E_RNA) where: Base-Base interactions energy: -471.482 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.378 local terms energy: -199.314438 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -57.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -623.799364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.799364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.799364 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -182.821 Base-Backbone interact. energy: -3.584 local terms energy: -179.810715 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -43.504 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -644.895051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.895051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.895051 (E_RNA) where: Base-Base interactions energy: -452.324 where: short stacking energy: -176.982 Base-Backbone interact. energy: -0.241 local terms energy: -192.329810 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -53.312 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: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -569.724337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724337 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -174.765 Base-Backbone interact. energy: -0.531 local terms energy: -182.594799 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -538.901577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.901577 (E_RNA) where: Base-Base interactions energy: -373.584 where: short stacking energy: -139.507 Base-Backbone interact. energy: 0.537 local terms energy: -165.854166 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -21.183 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: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -453.776500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.776500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.776500 (E_RNA) where: Base-Base interactions energy: -302.629 where: short stacking energy: -128.161 Base-Backbone interact. energy: 0.937 local terms energy: -152.084536 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -26.013 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: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -430.970823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.970823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.970823 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.621 local terms energy: -151.303513 where: bonds (distance) C4'-P energy: -33.861 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -411.768048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.768048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.768048 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.319 local terms energy: -144.017530 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -726.079194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.079194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.079194 (E_RNA) where: Base-Base interactions energy: -517.726 where: short stacking energy: -205.406 Base-Backbone interact. energy: -1.492 local terms energy: -206.861236 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -697.528204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.528204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.528204 (E_RNA) where: Base-Base interactions energy: -490.944 where: short stacking energy: -208.693 Base-Backbone interact. energy: -3.440 local terms energy: -203.144297 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -660.761437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.761437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.761437 (E_RNA) where: Base-Base interactions energy: -463.143 where: short stacking energy: -192.794 Base-Backbone interact. energy: -2.779 local terms energy: -194.839540 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -48.671 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: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -673.221037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.221037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.221037 (E_RNA) where: Base-Base interactions energy: -456.454 where: short stacking energy: -198.178 Base-Backbone interact. energy: -1.778 local terms energy: -214.988958 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -639.197908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.197908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.197908 (E_RNA) where: Base-Base interactions energy: -448.506 where: short stacking energy: -176.361 Base-Backbone interact. energy: -0.858 local terms energy: -189.833727 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -580.057687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057687 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -194.827 Base-Backbone interact. energy: -0.448 local terms energy: -171.183531 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -539.008726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.008726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.008726 (E_RNA) where: Base-Base interactions energy: -360.115 where: short stacking energy: -153.224 Base-Backbone interact. energy: 1.610 local terms energy: -180.503520 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -466.171667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.171667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.171667 (E_RNA) where: Base-Base interactions energy: -308.116 where: short stacking energy: -130.322 Base-Backbone interact. energy: -0.700 local terms energy: -157.355762 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -464.214476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.214476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.214476 (E_RNA) where: Base-Base interactions energy: -310.578 where: short stacking energy: -147.961 Base-Backbone interact. energy: 2.484 local terms energy: -156.121062 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -27.196 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -444.127817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.127817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.127817 (E_RNA) where: Base-Base interactions energy: -287.904 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.484 local terms energy: -155.739622 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -31.538 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -718.332821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.332821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.332821 (E_RNA) where: Base-Base interactions energy: -516.057 where: short stacking energy: -206.234 Base-Backbone interact. energy: -0.112 local terms energy: -202.164721 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -54.183 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: 325 Temperature: 0.950000 Total energy: -679.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.055570 (E_RNA) where: Base-Base interactions energy: -484.787 where: short stacking energy: -200.233 Base-Backbone interact. energy: -3.638 local terms energy: -190.630940 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -680.132417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.132417 (E_RNA) where: Base-Base interactions energy: -471.548 where: short stacking energy: -197.010 Base-Backbone interact. energy: -0.482 local terms energy: -208.102463 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -662.800196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.800196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.800196 (E_RNA) where: Base-Base interactions energy: -465.199 where: short stacking energy: -190.469 Base-Backbone interact. energy: -1.349 local terms energy: -196.252809 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -50.690 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: 325 Temperature: 1.100000 Total energy: -664.965412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.965412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.965412 (E_RNA) where: Base-Base interactions energy: -460.483 where: short stacking energy: -209.026 Base-Backbone interact. energy: -1.479 local terms energy: -203.003104 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -550.097431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.097431 (E_RNA) where: Base-Base interactions energy: -364.174 where: short stacking energy: -174.790 Base-Backbone interact. energy: -1.047 local terms energy: -184.876652 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -560.488628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488628 (E_RNA) where: Base-Base interactions energy: -365.423 where: short stacking energy: -168.469 Base-Backbone interact. energy: 0.099 local terms energy: -195.164034 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -462.319319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.319319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.319319 (E_RNA) where: Base-Base interactions energy: -300.146 where: short stacking energy: -127.074 Base-Backbone interact. energy: -0.127 local terms energy: -162.046627 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -460.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.932389 (E_RNA) where: Base-Base interactions energy: -305.088 where: short stacking energy: -132.453 Base-Backbone interact. energy: -0.731 local terms energy: -155.113302 where: bonds (distance) C4'-P energy: -33.680 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -444.130116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.130116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.130116 (E_RNA) where: Base-Base interactions energy: -310.492 where: short stacking energy: -129.837 Base-Backbone interact. energy: -0.986 local terms energy: -132.651933 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -725.692814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.692814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.692814 (E_RNA) where: Base-Base interactions energy: -511.164 where: short stacking energy: -212.150 Base-Backbone interact. energy: -1.206 local terms energy: -213.322524 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -38.692 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -670.382988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.382988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.382988 (E_RNA) where: Base-Base interactions energy: -478.252 where: short stacking energy: -192.955 Base-Backbone interact. energy: -2.020 local terms energy: -190.110678 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -39.623 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -677.478740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.478740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.478740 (E_RNA) where: Base-Base interactions energy: -485.986 where: short stacking energy: -190.503 Base-Backbone interact. energy: -1.283 local terms energy: -190.209401 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -660.576793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.576793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.576793 (E_RNA) where: Base-Base interactions energy: -469.742 where: short stacking energy: -176.583 Base-Backbone interact. energy: -2.930 local terms energy: -187.904906 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -659.944967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.944967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.944967 (E_RNA) where: Base-Base interactions energy: -447.840 where: short stacking energy: -194.467 Base-Backbone interact. energy: -0.681 local terms energy: -211.424003 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -532.053859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053859 (E_RNA) where: Base-Base interactions energy: -364.227 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.992 local terms energy: -166.835340 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -548.033841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033841 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.427 local terms energy: -170.259228 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -457.552483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.552483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.552483 (E_RNA) where: Base-Base interactions energy: -291.887 where: short stacking energy: -124.331 Base-Backbone interact. energy: -2.148 local terms energy: -163.517348 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -468.364728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.364728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.364728 (E_RNA) where: Base-Base interactions energy: -306.377 where: short stacking energy: -135.419 Base-Backbone interact. energy: 0.708 local terms energy: -162.695079 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -432.023509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.023509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.023509 (E_RNA) where: Base-Base interactions energy: -282.563 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.328 local terms energy: -149.132927 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -733.625841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.625841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.625841 (E_RNA) where: Base-Base interactions energy: -514.388 where: short stacking energy: -213.524 Base-Backbone interact. energy: -1.324 local terms energy: -217.913943 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -54.488 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -715.154790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.154790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.154790 (E_RNA) where: Base-Base interactions energy: -501.398 where: short stacking energy: -208.405 Base-Backbone interact. energy: -1.326 local terms energy: -212.430673 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -660.828265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.828265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.828265 (E_RNA) where: Base-Base interactions energy: -469.014 where: short stacking energy: -183.801 Base-Backbone interact. energy: -1.127 local terms energy: -190.686961 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -672.673205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.673205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.673205 (E_RNA) where: Base-Base interactions energy: -447.573 where: short stacking energy: -190.960 Base-Backbone interact. energy: -2.163 local terms energy: -222.937924 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -646.625389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.625389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.625389 (E_RNA) where: Base-Base interactions energy: -461.044 where: short stacking energy: -191.695 Base-Backbone interact. energy: -3.116 local terms energy: -182.466138 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -606.669809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.669809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669809 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.193 local terms energy: -190.326099 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -522.065758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.065758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.065758 (E_RNA) where: Base-Base interactions energy: -348.918 where: short stacking energy: -156.624 Base-Backbone interact. energy: 0.404 local terms energy: -173.552285 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -41.965 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: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -464.026755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.026755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.026755 (E_RNA) where: Base-Base interactions energy: -335.823 where: short stacking energy: -132.791 Base-Backbone interact. energy: -0.314 local terms energy: -127.890318 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -448.790125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.790125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.790125 (E_RNA) where: Base-Base interactions energy: -291.455 where: short stacking energy: -115.656 Base-Backbone interact. energy: -1.712 local terms energy: -155.622789 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -23.368 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: 327 Temperature: 1.350000 Total energy: -445.889185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.889185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.889185 (E_RNA) where: Base-Base interactions energy: -296.866 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.446 local terms energy: -148.577753 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -737.246642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.246642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.246642 (E_RNA) where: Base-Base interactions energy: -506.000 where: short stacking energy: -217.120 Base-Backbone interact. energy: -1.313 local terms energy: -229.933794 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -717.277109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.277109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.277109 (E_RNA) where: Base-Base interactions energy: -498.913 where: short stacking energy: -211.586 Base-Backbone interact. energy: 1.924 local terms energy: -220.288243 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -55.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -681.441007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.441007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.441007 (E_RNA) where: Base-Base interactions energy: -463.579 where: short stacking energy: -211.786 Base-Backbone interact. energy: 0.050 local terms energy: -217.911618 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -642.191795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.191795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.191795 (E_RNA) where: Base-Base interactions energy: -453.395 where: short stacking energy: -176.911 Base-Backbone interact. energy: 0.800 local terms energy: -189.596734 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -635.377012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.377012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.377012 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -181.143 Base-Backbone interact. energy: -1.954 local terms energy: -189.184447 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -595.172057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.172057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172057 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.639 local terms energy: -186.027532 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -508.261180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.261180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.261180 (E_RNA) where: Base-Base interactions energy: -345.034 where: short stacking energy: -152.422 Base-Backbone interact. energy: 0.247 local terms energy: -163.474180 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -520.645216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.645216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645216 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.487 local terms energy: -153.182708 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -436.139186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.139186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.139186 (E_RNA) where: Base-Base interactions energy: -285.356 where: short stacking energy: -119.971 Base-Backbone interact. energy: -0.410 local terms energy: -150.373646 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -431.270687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.270687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.270687 (E_RNA) where: Base-Base interactions energy: -285.696 where: short stacking energy: -122.197 Base-Backbone interact. energy: -1.312 local terms energy: -144.263162 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -719.033818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.033818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.033818 (E_RNA) where: Base-Base interactions energy: -503.238 where: short stacking energy: -218.254 Base-Backbone interact. energy: -1.436 local terms energy: -214.360306 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -65.860 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -714.440483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.440483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.440483 (E_RNA) where: Base-Base interactions energy: -495.319 where: short stacking energy: -213.385 Base-Backbone interact. energy: -0.985 local terms energy: -218.136828 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -690.204755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.204755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.204755 (E_RNA) where: Base-Base interactions energy: -473.453 where: short stacking energy: -217.325 Base-Backbone interact. energy: -1.305 local terms energy: -215.447538 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -60.020 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -653.174026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.174026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.174026 (E_RNA) where: Base-Base interactions energy: -461.007 where: short stacking energy: -180.239 Base-Backbone interact. energy: -0.218 local terms energy: -191.949597 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -23.494 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: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -647.137846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.137846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.137846 (E_RNA) where: Base-Base interactions energy: -461.724 where: short stacking energy: -183.363 Base-Backbone interact. energy: -0.999 local terms energy: -184.415299 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -582.530298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530298 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -171.137 Base-Backbone interact. energy: 1.239 local terms energy: -189.522731 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -519.746137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746137 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -138.189 Base-Backbone interact. energy: 0.446 local terms energy: -156.836292 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -510.744575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.744575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.744575 (E_RNA) where: Base-Base interactions energy: -340.742 where: short stacking energy: -165.398 Base-Backbone interact. energy: 1.463 local terms energy: -171.465356 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -37.108 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: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -459.729597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.729597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.729597 (E_RNA) where: Base-Base interactions energy: -309.922 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.244 local terms energy: -149.563536 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -25.226 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: 329 Temperature: 1.350000 Total energy: -416.699717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.699717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.699717 (E_RNA) where: Base-Base interactions energy: -268.385 where: short stacking energy: -121.726 Base-Backbone interact. energy: 0.787 local terms energy: -149.101598 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -707.586771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.586771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.586771 (E_RNA) where: Base-Base interactions energy: -489.095 where: short stacking energy: -212.125 Base-Backbone interact. energy: -1.267 local terms energy: -217.224716 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -52.094 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -707.897491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.897491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.897491 (E_RNA) where: Base-Base interactions energy: -506.734 where: short stacking energy: -207.245 Base-Backbone interact. energy: 0.536 local terms energy: -201.699929 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -674.354501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.354501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.354501 (E_RNA) where: Base-Base interactions energy: -461.200 where: short stacking energy: -211.226 Base-Backbone interact. energy: 0.813 local terms energy: -213.967382 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -644.173797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.173797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.173797 (E_RNA) where: Base-Base interactions energy: -458.325 where: short stacking energy: -190.865 Base-Backbone interact. energy: 1.277 local terms energy: -187.126086 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -26.431 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: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -652.192435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.192435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.192435 (E_RNA) where: Base-Base interactions energy: -474.456 where: short stacking energy: -191.761 Base-Backbone interact. energy: -0.134 local terms energy: -177.602579 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -35.395 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -570.401179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.401179 (E_RNA) where: Base-Base interactions energy: -394.115 where: short stacking energy: -165.826 Base-Backbone interact. energy: -1.603 local terms energy: -174.683440 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -509.865000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.865000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.865000 (E_RNA) where: Base-Base interactions energy: -337.279 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.428 local terms energy: -172.157337 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -25.858 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -458.992163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.992163 (E_RNA) where: Base-Base interactions energy: -310.572 where: short stacking energy: -126.847 Base-Backbone interact. energy: 2.632 local terms energy: -151.052549 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -456.732015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.732015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.732015 (E_RNA) where: Base-Base interactions energy: -290.521 where: short stacking energy: -138.664 Base-Backbone interact. energy: -1.607 local terms energy: -164.603491 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -27.400 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -398.202131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.202131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.202131 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -105.902 Base-Backbone interact. energy: -0.720 local terms energy: -131.722170 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -15.523 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: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -693.748688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.748688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.748688 (E_RNA) where: Base-Base interactions energy: -476.666 where: short stacking energy: -207.559 Base-Backbone interact. energy: -0.916 local terms energy: -216.166695 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -60.814 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: 331 Temperature: 0.950000 Total energy: -699.274799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.274799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.274799 (E_RNA) where: Base-Base interactions energy: -492.375 where: short stacking energy: -205.498 Base-Backbone interact. energy: -0.448 local terms energy: -206.451917 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -53.905 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -686.710552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.710552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.710552 (E_RNA) where: Base-Base interactions energy: -472.270 where: short stacking energy: -208.012 Base-Backbone interact. energy: -1.668 local terms energy: -212.772684 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -63.965 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -658.231241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.231241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.231241 (E_RNA) where: Base-Base interactions energy: -461.577 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.740 local terms energy: -195.914495 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -622.154118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.154118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.154118 (E_RNA) where: Base-Base interactions energy: -441.224 where: short stacking energy: -165.509 Base-Backbone interact. energy: -2.180 local terms energy: -178.750472 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -31.228 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -555.127173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.127173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.127173 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -155.629 Base-Backbone interact. energy: 2.446 local terms energy: -164.570746 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -523.785330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.785330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.785330 (E_RNA) where: Base-Base interactions energy: -369.042 where: short stacking energy: -159.176 Base-Backbone interact. energy: 0.289 local terms energy: -155.032709 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -38.675 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: 331 Temperature: 1.250000 Total energy: -454.106904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.106904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.106904 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.403 local terms energy: -152.806200 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -469.850946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.850946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.850946 (E_RNA) where: Base-Base interactions energy: -312.863 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.072 local terms energy: -156.915649 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -24.873 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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -385.231081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.231081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.231081 (E_RNA) where: Base-Base interactions energy: -238.501 where: short stacking energy: -111.976 Base-Backbone interact. energy: -1.377 local terms energy: -145.352993 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -709.956476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.956476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.956476 (E_RNA) where: Base-Base interactions energy: -498.993 where: short stacking energy: -203.371 Base-Backbone interact. energy: -0.550 local terms energy: -210.413031 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -685.863525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.863525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.863525 (E_RNA) where: Base-Base interactions energy: -475.657 where: short stacking energy: -206.031 Base-Backbone interact. energy: -0.794 local terms energy: -209.412233 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -41.996 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -670.867505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.867505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.867505 (E_RNA) where: Base-Base interactions energy: -475.343 where: short stacking energy: -190.793 Base-Backbone interact. energy: -1.366 local terms energy: -194.157756 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -30.141 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -667.829358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.829358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.829358 (E_RNA) where: Base-Base interactions energy: -455.635 where: short stacking energy: -207.657 Base-Backbone interact. energy: -0.092 local terms energy: -212.102780 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -62.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -621.795534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.795534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.795534 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -174.678 Base-Backbone interact. energy: -0.746 local terms energy: -180.134510 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -43.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -551.199231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.199231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199231 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -153.034 Base-Backbone interact. energy: 0.645 local terms energy: -181.756074 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -31.614 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -536.886122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.886122 (E_RNA) where: Base-Base interactions energy: -374.709 where: short stacking energy: -155.239 Base-Backbone interact. energy: -1.990 local terms energy: -160.187046 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -462.623797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.623797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.623797 (E_RNA) where: Base-Base interactions energy: -305.278 where: short stacking energy: -135.994 Base-Backbone interact. energy: -3.509 local terms energy: -153.836334 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -405.525216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.525216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.525216 (E_RNA) where: Base-Base interactions energy: -273.122 where: short stacking energy: -126.873 Base-Backbone interact. energy: -2.085 local terms energy: -130.317474 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -459.684342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.684342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.684342 (E_RNA) where: Base-Base interactions energy: -318.168 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.477 local terms energy: -141.039384 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -26.585 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -722.478751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.478751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.478751 (E_RNA) where: Base-Base interactions energy: -511.068 where: short stacking energy: -213.341 Base-Backbone interact. energy: -0.374 local terms energy: -211.036930 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -677.467794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.467794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.467794 (E_RNA) where: Base-Base interactions energy: -478.749 where: short stacking energy: -205.534 Base-Backbone interact. energy: -1.951 local terms energy: -196.767471 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -665.382295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.382295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.382295 (E_RNA) where: Base-Base interactions energy: -469.556 where: short stacking energy: -201.703 Base-Backbone interact. energy: -1.212 local terms energy: -194.614438 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -633.265236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.265236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.265236 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -181.265 Base-Backbone interact. energy: 1.084 local terms energy: -197.036201 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -642.657649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.657649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.657649 (E_RNA) where: Base-Base interactions energy: -446.403 where: short stacking energy: -199.357 Base-Backbone interact. energy: -2.328 local terms energy: -193.926526 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -31.193 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -583.839186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.839186 (E_RNA) where: Base-Base interactions energy: -394.101 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.450 local terms energy: -189.288451 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -528.075404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.075404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.075404 (E_RNA) where: Base-Base interactions energy: -349.325 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.579 local terms energy: -178.171323 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -465.986193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.986193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.986193 (E_RNA) where: Base-Base interactions energy: -313.529 where: short stacking energy: -133.013 Base-Backbone interact. energy: -1.102 local terms energy: -151.355196 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -443.524420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.524420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.524420 (E_RNA) where: Base-Base interactions energy: -305.911 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.392 local terms energy: -137.221008 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -460.029831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.029831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.029831 (E_RNA) where: Base-Base interactions energy: -312.337 where: short stacking energy: -131.619 Base-Backbone interact. energy: 1.638 local terms energy: -149.330217 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -692.618926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.618926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.618926 (E_RNA) where: Base-Base interactions energy: -467.541 where: short stacking energy: -198.522 Base-Backbone interact. energy: -2.333 local terms energy: -222.744313 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -716.331838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.331838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.331838 (E_RNA) where: Base-Base interactions energy: -509.541 where: short stacking energy: -206.296 Base-Backbone interact. energy: -0.230 local terms energy: -206.560905 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -53.289 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -644.543121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.543121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.543121 (E_RNA) where: Base-Base interactions energy: -451.640 where: short stacking energy: -179.870 Base-Backbone interact. energy: -0.242 local terms energy: -192.661113 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -40.793 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -643.920603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.920603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.920603 (E_RNA) where: Base-Base interactions energy: -454.615 where: short stacking energy: -188.825 Base-Backbone interact. energy: 1.892 local terms energy: -191.198195 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.366 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: 334 Temperature: 1.100000 Total energy: -654.661818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.661818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.661818 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -202.590 Base-Backbone interact. energy: -0.296 local terms energy: -209.207674 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -30.016 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -566.906385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906385 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -164.788 Base-Backbone interact. energy: 1.637 local terms energy: -182.932165 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -498.542436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.542436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.542436 (E_RNA) where: Base-Base interactions energy: -338.342 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.263 local terms energy: -159.937444 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -34.243 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -476.061437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.061437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.061437 (E_RNA) where: Base-Base interactions energy: -334.384 where: short stacking energy: -145.067 Base-Backbone interact. energy: 0.177 local terms energy: -141.854600 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -453.237586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.237586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.237586 (E_RNA) where: Base-Base interactions energy: -293.828 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.742 local terms energy: -158.667426 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -426.639859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.639859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.639859 (E_RNA) where: Base-Base interactions energy: -276.471 where: short stacking energy: -128.947 Base-Backbone interact. energy: 0.961 local terms energy: -151.129554 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -689.109674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.109674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.109674 (E_RNA) where: Base-Base interactions energy: -482.844 where: short stacking energy: -207.825 Base-Backbone interact. energy: -1.059 local terms energy: -205.206804 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -32.472 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -701.561005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.561005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.561005 (E_RNA) where: Base-Base interactions energy: -506.155 where: short stacking energy: -190.020 Base-Backbone interact. energy: 1.432 local terms energy: -196.838305 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -648.312205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.312205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.312205 (E_RNA) where: Base-Base interactions energy: -459.706 where: short stacking energy: -184.124 Base-Backbone interact. energy: -0.514 local terms energy: -188.092334 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -39.401 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -668.382247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.382247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.382247 (E_RNA) where: Base-Base interactions energy: -464.757 where: short stacking energy: -214.999 Base-Backbone interact. energy: -0.327 local terms energy: -203.298325 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -612.411739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.411739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.411739 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.073 local terms energy: -166.232244 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -27.034 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -569.358504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.358504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.358504 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -176.928 Base-Backbone interact. energy: -1.039 local terms energy: -176.516278 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -30.153 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: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -528.082278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.082278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.082278 (E_RNA) where: Base-Base interactions energy: -352.719 where: short stacking energy: -160.306 Base-Backbone interact. energy: -1.736 local terms energy: -173.627439 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -485.475685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.475685 (E_RNA) where: Base-Base interactions energy: -315.233 where: short stacking energy: -137.310 Base-Backbone interact. energy: -0.599 local terms energy: -169.644375 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -456.900854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.900854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.900854 (E_RNA) where: Base-Base interactions energy: -301.018 where: short stacking energy: -135.001 Base-Backbone interact. energy: 1.942 local terms energy: -157.825120 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -425.418998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.418998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.418998 (E_RNA) where: Base-Base interactions energy: -277.420 where: short stacking energy: -113.150 Base-Backbone interact. energy: -3.366 local terms energy: -144.632540 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -712.185652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.185652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.185652 (E_RNA) where: Base-Base interactions energy: -502.845 where: short stacking energy: -207.933 Base-Backbone interact. energy: -0.557 local terms energy: -208.783147 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -53.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -686.640167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.640167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.640167 (E_RNA) where: Base-Base interactions energy: -479.741 where: short stacking energy: -202.914 Base-Backbone interact. energy: -1.731 local terms energy: -205.168228 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -673.094716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.094716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.094716 (E_RNA) where: Base-Base interactions energy: -465.820 where: short stacking energy: -215.801 Base-Backbone interact. energy: -1.440 local terms energy: -205.835076 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -642.926938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.926938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.926938 (E_RNA) where: Base-Base interactions energy: -466.389 where: short stacking energy: -184.212 Base-Backbone interact. energy: 0.307 local terms energy: -176.844912 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -630.413191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.413191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.413191 (E_RNA) where: Base-Base interactions energy: -431.262 where: short stacking energy: -175.543 Base-Backbone interact. energy: -1.549 local terms energy: -197.601939 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -46.698 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -569.204662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204662 (E_RNA) where: Base-Base interactions energy: -386.995 where: short stacking energy: -169.518 Base-Backbone interact. energy: 0.164 local terms energy: -182.373173 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -547.745087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.745087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745087 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -180.114 Base-Backbone interact. energy: -0.516 local terms energy: -179.755806 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -461.042339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.042339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.042339 (E_RNA) where: Base-Base interactions energy: -296.424 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.552 local terms energy: -164.065922 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -444.744981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.744981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.744981 (E_RNA) where: Base-Base interactions energy: -295.700 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.836 local terms energy: -148.208883 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -35.049 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: 336 Temperature: 1.350000 Total energy: -417.155945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.155945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.155945 (E_RNA) where: Base-Base interactions energy: -270.893 where: short stacking energy: -126.509 Base-Backbone interact. energy: -0.367 local terms energy: -145.896434 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -25.570 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: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -723.529904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.529904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.529904 (E_RNA) where: Base-Base interactions energy: -503.336 where: short stacking energy: -205.005 Base-Backbone interact. energy: -1.135 local terms energy: -219.059105 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -43.941 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -53.948 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: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -668.421872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.421872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.421872 (E_RNA) where: Base-Base interactions energy: -466.424 where: short stacking energy: -187.618 Base-Backbone interact. energy: 2.042 local terms energy: -204.040183 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -675.959809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.959809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.959809 (E_RNA) where: Base-Base interactions energy: -462.086 where: short stacking energy: -207.607 Base-Backbone interact. energy: -1.035 local terms energy: -212.838787 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -655.499960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.499960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.499960 (E_RNA) where: Base-Base interactions energy: -475.186 where: short stacking energy: -185.104 Base-Backbone interact. energy: 3.126 local terms energy: -183.440314 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -606.348576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.348576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.348576 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -171.372 Base-Backbone interact. energy: -1.634 local terms energy: -178.844097 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -548.888386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888386 (E_RNA) where: Base-Base interactions energy: -364.768 where: short stacking energy: -174.975 Base-Backbone interact. energy: -0.967 local terms energy: -183.153431 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -37.692 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: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -570.451589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.451589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451589 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -173.175 Base-Backbone interact. energy: -1.347 local terms energy: -183.269913 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -50.021 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: 337 Temperature: 1.250000 Total energy: -475.107397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.107397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107397 (E_RNA) where: Base-Base interactions energy: -325.422 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.842 local terms energy: -148.843297 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -436.252415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.252415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.252415 (E_RNA) where: Base-Base interactions energy: -265.876 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.342 local terms energy: -170.034843 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -435.729100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.729100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.729100 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.545 local terms energy: -153.235914 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -726.649319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.649319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.649319 (E_RNA) where: Base-Base interactions energy: -518.172 where: short stacking energy: -223.089 Base-Backbone interact. energy: -0.771 local terms energy: -207.706138 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -690.816854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.816854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.816854 (E_RNA) where: Base-Base interactions energy: -495.238 where: short stacking energy: -199.826 Base-Backbone interact. energy: -2.685 local terms energy: -192.893525 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -41.191 flat angles P-C4'-P energy: -29.745 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -650.557568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.557568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.557568 (E_RNA) where: Base-Base interactions energy: -472.826 where: short stacking energy: -196.490 Base-Backbone interact. energy: 1.491 local terms energy: -179.221845 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.233 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -649.777717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.777717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.777717 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -203.100 Base-Backbone interact. energy: -0.563 local terms energy: -207.456128 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -57.886 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -634.033879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.033879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.033879 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -178.938 Base-Backbone interact. energy: -0.354 local terms energy: -191.888130 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -554.655269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655269 (E_RNA) where: Base-Base interactions energy: -378.114 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.717 local terms energy: -175.824846 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -41.077 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: 338 Temperature: 1.200000 Total energy: -551.401037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.401037 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -159.517 Base-Backbone interact. energy: 1.012 local terms energy: -160.901639 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -464.864026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.864026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.864026 (E_RNA) where: Base-Base interactions energy: -301.497 where: short stacking energy: -150.865 Base-Backbone interact. energy: -0.342 local terms energy: -163.025315 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -475.266142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.266142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.266142 (E_RNA) where: Base-Base interactions energy: -316.241 where: short stacking energy: -140.482 Base-Backbone interact. energy: -1.219 local terms energy: -157.805683 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -36.702 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: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -432.261987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.261987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.261987 (E_RNA) where: Base-Base interactions energy: -280.578 where: short stacking energy: -116.196 Base-Backbone interact. energy: -0.446 local terms energy: -151.238826 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -718.483130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.483130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.483130 (E_RNA) where: Base-Base interactions energy: -505.454 where: short stacking energy: -207.725 Base-Backbone interact. energy: -0.644 local terms energy: -212.384574 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -56.095 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -685.885787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.885787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.885787 (E_RNA) where: Base-Base interactions energy: -481.124 where: short stacking energy: -198.483 Base-Backbone interact. energy: -0.506 local terms energy: -204.255525 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -669.749241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.749241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.749241 (E_RNA) where: Base-Base interactions energy: -465.846 where: short stacking energy: -186.289 Base-Backbone interact. energy: -0.623 local terms energy: -203.279683 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -662.541894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.541894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.541894 (E_RNA) where: Base-Base interactions energy: -449.884 where: short stacking energy: -193.684 Base-Backbone interact. energy: -2.198 local terms energy: -210.460822 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -60.165 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: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -643.818492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.818492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.818492 (E_RNA) where: Base-Base interactions energy: -459.281 where: short stacking energy: -196.161 Base-Backbone interact. energy: -1.192 local terms energy: -183.346156 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -27.659 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -569.826823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826823 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.299 local terms energy: -177.922467 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -532.943264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.943264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.943264 (E_RNA) where: Base-Base interactions energy: -351.855 where: short stacking energy: -181.683 Base-Backbone interact. energy: 1.485 local terms energy: -182.573812 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -50.904 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -475.548272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.548272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.548272 (E_RNA) where: Base-Base interactions energy: -313.653 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.965 local terms energy: -160.930885 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -437.719848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.719848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.719848 (E_RNA) where: Base-Base interactions energy: -294.897 where: short stacking energy: -123.542 Base-Backbone interact. energy: 0.341 local terms energy: -143.164505 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -431.848103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.848103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.848103 (E_RNA) where: Base-Base interactions energy: -271.885 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.592 local terms energy: -159.371218 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -708.003955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.003955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.003955 (E_RNA) where: Base-Base interactions energy: -511.997 where: short stacking energy: -213.079 Base-Backbone interact. energy: -0.627 local terms energy: -195.379345 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -713.411441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.411441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.411441 (E_RNA) where: Base-Base interactions energy: -510.966 where: short stacking energy: -215.759 Base-Backbone interact. energy: 0.567 local terms energy: -203.011733 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -682.822723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.822723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.822723 (E_RNA) where: Base-Base interactions energy: -478.927 where: short stacking energy: -214.325 Base-Backbone interact. energy: -1.659 local terms energy: -202.236023 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -685.744888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.744888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.744888 (E_RNA) where: Base-Base interactions energy: -466.958 where: short stacking energy: -203.663 Base-Backbone interact. energy: -1.109 local terms energy: -217.678181 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -64.219 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -646.793747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.793747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.793747 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -181.799 Base-Backbone interact. energy: -1.879 local terms energy: -194.137774 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -45.507 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: 340 Temperature: 1.150000 Total energy: -581.037669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.037669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037669 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -177.550 Base-Backbone interact. energy: -0.241 local terms energy: -180.235698 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -518.361179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.361179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.361179 (E_RNA) where: Base-Base interactions energy: -356.030 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.290 local terms energy: -162.041646 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -462.492073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.492073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.492073 (E_RNA) where: Base-Base interactions energy: -300.087 where: short stacking energy: -142.899 Base-Backbone interact. energy: 1.143 local terms energy: -163.548238 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -422.582810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.582810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.582810 (E_RNA) where: Base-Base interactions energy: -279.173 where: short stacking energy: -127.782 Base-Backbone interact. energy: -3.471 local terms energy: -139.938970 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -431.818197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.818197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.818197 (E_RNA) where: Base-Base interactions energy: -286.668 where: short stacking energy: -129.367 Base-Backbone interact. energy: 0.139 local terms energy: -145.289440 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -31.142 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: 341 Temperature: 0.900000 Total energy: -713.613021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.613021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.613021 (E_RNA) where: Base-Base interactions energy: -509.730 where: short stacking energy: -207.529 Base-Backbone interact. energy: -1.820 local terms energy: -202.062381 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -708.093767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.093767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.093767 (E_RNA) where: Base-Base interactions energy: -501.011 where: short stacking energy: -205.074 Base-Backbone interact. energy: 0.008 local terms energy: -207.091187 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -52.181 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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -664.525626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.525626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.525626 (E_RNA) where: Base-Base interactions energy: -464.094 where: short stacking energy: -193.444 Base-Backbone interact. energy: -1.094 local terms energy: -199.337073 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -658.818608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.818608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.818608 (E_RNA) where: Base-Base interactions energy: -469.215 where: short stacking energy: -186.670 Base-Backbone interact. energy: 0.900 local terms energy: -190.503166 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -631.385441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.385441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.385441 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -191.360 Base-Backbone interact. energy: -1.958 local terms energy: -203.984774 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -62.498 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: 341 Temperature: 1.150000 Total energy: -558.258011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258011 (E_RNA) where: Base-Base interactions energy: -381.016 where: short stacking energy: -161.884 Base-Backbone interact. energy: -2.426 local terms energy: -174.816107 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -498.834639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.834639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834639 (E_RNA) where: Base-Base interactions energy: -334.639 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.810 local terms energy: -163.385461 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -467.854966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.854966 (E_RNA) where: Base-Base interactions energy: -314.796 where: short stacking energy: -136.232 Base-Backbone interact. energy: 0.476 local terms energy: -153.534571 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -444.295568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.295568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.295568 (E_RNA) where: Base-Base interactions energy: -274.581 where: short stacking energy: -126.023 Base-Backbone interact. energy: -0.709 local terms energy: -169.005689 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -463.126702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.126702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.126702 (E_RNA) where: Base-Base interactions energy: -309.139 where: short stacking energy: -143.059 Base-Backbone interact. energy: -0.839 local terms energy: -153.148897 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -34.408 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -733.411274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.411274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.411274 (E_RNA) where: Base-Base interactions energy: -521.817 where: short stacking energy: -207.965 Base-Backbone interact. energy: -0.303 local terms energy: -211.291944 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -50.028 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -698.451603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.451603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.451603 (E_RNA) where: Base-Base interactions energy: -499.394 where: short stacking energy: -214.498 Base-Backbone interact. energy: 0.467 local terms energy: -199.524365 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -671.200092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.200092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.200092 (E_RNA) where: Base-Base interactions energy: -469.047 where: short stacking energy: -209.386 Base-Backbone interact. energy: 0.550 local terms energy: -202.703633 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -649.000926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.000926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.000926 (E_RNA) where: Base-Base interactions energy: -451.752 where: short stacking energy: -183.960 Base-Backbone interact. energy: -1.645 local terms energy: -195.603693 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -591.483747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483747 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -172.863 Base-Backbone interact. energy: -1.277 local terms energy: -185.439570 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -49.357 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: 342 Temperature: 1.150000 Total energy: -629.850060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.850060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.850060 (E_RNA) where: Base-Base interactions energy: -427.426 where: short stacking energy: -179.831 Base-Backbone interact. energy: -0.702 local terms energy: -201.721559 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -519.463194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.463194 (E_RNA) where: Base-Base interactions energy: -359.954 where: short stacking energy: -169.273 Base-Backbone interact. energy: -1.197 local terms energy: -158.312082 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -32.858 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -444.985537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.985537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.985537 (E_RNA) where: Base-Base interactions energy: -288.008 where: short stacking energy: -127.629 Base-Backbone interact. energy: -0.687 local terms energy: -156.290291 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -430.281972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.281972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.281972 (E_RNA) where: Base-Base interactions energy: -283.307 where: short stacking energy: -122.300 Base-Backbone interact. energy: -2.740 local terms energy: -144.234591 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -21.278 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -434.955424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.955424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.955424 (E_RNA) where: Base-Base interactions energy: -286.206 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.679 local terms energy: -148.070014 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -719.686692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.686692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.686692 (E_RNA) where: Base-Base interactions energy: -514.651 where: short stacking energy: -210.357 Base-Backbone interact. energy: -0.957 local terms energy: -204.078468 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -693.379000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.379000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.379000 (E_RNA) where: Base-Base interactions energy: -477.420 where: short stacking energy: -212.496 Base-Backbone interact. energy: -1.913 local terms energy: -214.046758 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -682.057093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.057093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.057093 (E_RNA) where: Base-Base interactions energy: -489.286 where: short stacking energy: -197.763 Base-Backbone interact. energy: -0.301 local terms energy: -192.469583 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -652.058921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.058921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.058921 (E_RNA) where: Base-Base interactions energy: -458.100 where: short stacking energy: -184.827 Base-Backbone interact. energy: 0.032 local terms energy: -193.991607 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -28.595 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: 343 Temperature: 1.100000 Total energy: -597.992108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992108 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.609 local terms energy: -192.640170 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -43.112 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: 343 Temperature: 1.150000 Total energy: -615.479290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.479290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.479290 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -182.213 Base-Backbone interact. energy: -0.925 local terms energy: -195.968704 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -57.860 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -523.176514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.176514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.176514 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.203 local terms energy: -166.589313 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -483.861239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.861239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.861239 (E_RNA) where: Base-Base interactions energy: -318.562 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.374 local terms energy: -164.925286 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -456.511751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.511751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.511751 (E_RNA) where: Base-Base interactions energy: -296.415 where: short stacking energy: -129.038 Base-Backbone interact. energy: -1.053 local terms energy: -159.044118 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -425.268929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.268929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.268929 (E_RNA) where: Base-Base interactions energy: -280.937 where: short stacking energy: -119.498 Base-Backbone interact. energy: 0.546 local terms energy: -144.878213 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -727.796422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.796422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.796422 (E_RNA) where: Base-Base interactions energy: -513.548 where: short stacking energy: -208.094 Base-Backbone interact. energy: 0.711 local terms energy: -214.959734 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -50.294 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: 344 Temperature: 0.950000 Total energy: -675.811461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.811461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.811461 (E_RNA) where: Base-Base interactions energy: -475.285 where: short stacking energy: -200.427 Base-Backbone interact. energy: -0.593 local terms energy: -199.933186 where: bonds (distance) C4'-P energy: -36.323 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -682.880977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.880977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.880977 (E_RNA) where: Base-Base interactions energy: -484.246 where: short stacking energy: -202.343 Base-Backbone interact. energy: -2.707 local terms energy: -195.928348 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -46.192 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -653.872055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.872055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.872055 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -181.420 Base-Backbone interact. energy: -0.126 local terms energy: -205.752143 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -631.157153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.157153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.157153 (E_RNA) where: Base-Base interactions energy: -430.778 where: short stacking energy: -187.019 Base-Backbone interact. energy: -0.422 local terms energy: -199.956893 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -59.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -597.816903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.816903 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -183.141 Base-Backbone interact. energy: -2.477 local terms energy: -174.619254 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -44.321 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: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -543.451677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.451677 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -160.695 Base-Backbone interact. energy: -1.352 local terms energy: -171.170254 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -508.627474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.627474 (E_RNA) where: Base-Base interactions energy: -343.053 where: short stacking energy: -162.251 Base-Backbone interact. energy: -2.530 local terms energy: -163.045050 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -418.672080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.672080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.672080 (E_RNA) where: Base-Base interactions energy: -267.583 where: short stacking energy: -120.965 Base-Backbone interact. energy: -1.652 local terms energy: -149.437131 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -428.448450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.448450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.448450 (E_RNA) where: Base-Base interactions energy: -293.144 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.074 local terms energy: -135.229812 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -754.907100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.907100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.907100 (E_RNA) where: Base-Base interactions energy: -533.472 where: short stacking energy: -223.687 Base-Backbone interact. energy: -1.567 local terms energy: -219.868426 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -60.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -705.874616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.874616 (E_RNA) where: Base-Base interactions energy: -492.362 where: short stacking energy: -197.991 Base-Backbone interact. energy: -1.875 local terms energy: -211.638563 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -50.923 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -653.349576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.349576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.349576 (E_RNA) where: Base-Base interactions energy: -455.090 where: short stacking energy: -195.670 Base-Backbone interact. energy: -2.848 local terms energy: -195.412381 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -33.009 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -661.831741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.831741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.831741 (E_RNA) where: Base-Base interactions energy: -458.035 where: short stacking energy: -184.879 Base-Backbone interact. energy: -1.540 local terms energy: -202.256239 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -679.396874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.396874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.396874 (E_RNA) where: Base-Base interactions energy: -471.740 where: short stacking energy: -210.327 Base-Backbone interact. energy: -0.002 local terms energy: -207.654986 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -62.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -593.610208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.610208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610208 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -177.836 Base-Backbone interact. energy: -0.499 local terms energy: -178.045882 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -536.882881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.882881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882881 (E_RNA) where: Base-Base interactions energy: -368.975 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.677 local terms energy: -167.230111 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -464.645804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.645804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.645804 (E_RNA) where: Base-Base interactions energy: -311.310 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.705 local terms energy: -152.629967 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -442.925979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.925979 (E_RNA) where: Base-Base interactions energy: -296.170 where: short stacking energy: -126.729 Base-Backbone interact. energy: -1.141 local terms energy: -145.615773 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.870 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -459.406525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.406525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.406525 (E_RNA) where: Base-Base interactions energy: -327.422 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.515 local terms energy: -131.469058 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -732.385143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.385143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.385143 (E_RNA) where: Base-Base interactions energy: -508.571 where: short stacking energy: -207.331 Base-Backbone interact. energy: -0.424 local terms energy: -223.390565 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -692.921682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.921682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.921682 (E_RNA) where: Base-Base interactions energy: -500.263 where: short stacking energy: -195.912 Base-Backbone interact. energy: 1.261 local terms energy: -193.919409 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -649.116668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.116668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.116668 (E_RNA) where: Base-Base interactions energy: -455.504 where: short stacking energy: -209.330 Base-Backbone interact. energy: -1.027 local terms energy: -192.585190 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -24.535 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -676.787383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.787383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.787383 (E_RNA) where: Base-Base interactions energy: -477.397 where: short stacking energy: -192.910 Base-Backbone interact. energy: -0.849 local terms energy: -198.542215 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -55.926 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: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -645.832632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.832632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.832632 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -193.902 Base-Backbone interact. energy: -0.638 local terms energy: -197.493822 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -62.445 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: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -547.543408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.543408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543408 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -163.841 Base-Backbone interact. energy: -1.071 local terms energy: -177.270041 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -478.705700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.705700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.705700 (E_RNA) where: Base-Base interactions energy: -322.144 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.184 local terms energy: -156.378302 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -24.350 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -508.951440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.951440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.951440 (E_RNA) where: Base-Base interactions energy: -345.000 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.185 local terms energy: -163.766940 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -454.352245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.352245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.352245 (E_RNA) where: Base-Base interactions energy: -304.897 where: short stacking energy: -141.409 Base-Backbone interact. energy: -2.863 local terms energy: -146.592424 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -393.436702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.436702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.436702 (E_RNA) where: Base-Base interactions energy: -256.629 where: short stacking energy: -107.302 Base-Backbone interact. energy: 0.398 local terms energy: -137.205822 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -730.915103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.915103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.915103 (E_RNA) where: Base-Base interactions energy: -510.097 where: short stacking energy: -209.207 Base-Backbone interact. energy: -0.392 local terms energy: -220.426440 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -695.492635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.492635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.492635 (E_RNA) where: Base-Base interactions energy: -497.267 where: short stacking energy: -195.432 Base-Backbone interact. energy: -0.381 local terms energy: -197.845338 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -646.775700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.775700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.775700 (E_RNA) where: Base-Base interactions energy: -447.389 where: short stacking energy: -184.280 Base-Backbone interact. energy: -2.747 local terms energy: -196.640161 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -652.355518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.355518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.355518 (E_RNA) where: Base-Base interactions energy: -484.250 where: short stacking energy: -199.717 Base-Backbone interact. energy: -0.825 local terms energy: -167.281364 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -630.030767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.030767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.030767 (E_RNA) where: Base-Base interactions energy: -453.516 where: short stacking energy: -184.281 Base-Backbone interact. energy: 2.175 local terms energy: -178.689810 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.899 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -554.255717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.255717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.255717 (E_RNA) where: Base-Base interactions energy: -373.354 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.872 local terms energy: -180.030435 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -42.367 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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -484.981028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.981028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981028 (E_RNA) where: Base-Base interactions energy: -319.336 where: short stacking energy: -146.766 Base-Backbone interact. energy: 0.697 local terms energy: -166.342056 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -475.760581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.760581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.760581 (E_RNA) where: Base-Base interactions energy: -319.020 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.320 local terms energy: -156.420369 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -482.301174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.301174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.301174 (E_RNA) where: Base-Base interactions energy: -326.620 where: short stacking energy: -137.869 Base-Backbone interact. energy: 2.016 local terms energy: -157.697018 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -408.380977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.380977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.380977 (E_RNA) where: Base-Base interactions energy: -268.435 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.884 local terms energy: -139.061556 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -724.865130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.865130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.865130 (E_RNA) where: Base-Base interactions energy: -505.162 where: short stacking energy: -209.790 Base-Backbone interact. energy: -1.222 local terms energy: -218.481069 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -55.608 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -695.633217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.633217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.633217 (E_RNA) where: Base-Base interactions energy: -489.292 where: short stacking energy: -208.341 Base-Backbone interact. energy: -2.363 local terms energy: -203.977682 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -57.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -683.811012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.811012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.811012 (E_RNA) where: Base-Base interactions energy: -468.648 where: short stacking energy: -204.148 Base-Backbone interact. energy: 0.073 local terms energy: -215.235715 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -56.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -642.766019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.766019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.766019 (E_RNA) where: Base-Base interactions energy: -452.861 where: short stacking energy: -190.998 Base-Backbone interact. energy: -3.192 local terms energy: -186.712064 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -628.431206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.431206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.431206 (E_RNA) where: Base-Base interactions energy: -459.786 where: short stacking energy: -184.317 Base-Backbone interact. energy: -1.149 local terms energy: -167.496774 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -562.378240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378240 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -173.296 Base-Backbone interact. energy: -2.148 local terms energy: -172.402016 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -46.678 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: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -475.855323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.855323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.855323 (E_RNA) where: Base-Base interactions energy: -321.750 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.446 local terms energy: -153.659558 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -450.775063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.775063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.775063 (E_RNA) where: Base-Base interactions energy: -287.515 where: short stacking energy: -120.443 Base-Backbone interact. energy: -0.142 local terms energy: -163.117753 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -398.942163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.942163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.942163 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.269 local terms energy: -131.298979 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -467.871933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.871933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871933 (E_RNA) where: Base-Base interactions energy: -317.832 where: short stacking energy: -142.883 Base-Backbone interact. energy: -0.269 local terms energy: -149.770204 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -26.165 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -727.106436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.106436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106436 (E_RNA) where: Base-Base interactions energy: -515.009 where: short stacking energy: -209.792 Base-Backbone interact. energy: -1.240 local terms energy: -210.858071 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -59.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -672.549648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.549648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.549648 (E_RNA) where: Base-Base interactions energy: -468.746 where: short stacking energy: -206.442 Base-Backbone interact. energy: -1.778 local terms energy: -202.026052 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -30.130 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -668.516684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.516684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.516684 (E_RNA) where: Base-Base interactions energy: -472.314 where: short stacking energy: -198.298 Base-Backbone interact. energy: 1.338 local terms energy: -197.541221 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -654.323224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.323224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.323224 (E_RNA) where: Base-Base interactions energy: -467.679 where: short stacking energy: -188.631 Base-Backbone interact. energy: -3.147 local terms energy: -183.496948 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -37.034 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -622.545312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.545312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.545312 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -177.992 Base-Backbone interact. energy: -1.635 local terms energy: -198.041815 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -24.750 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -563.718354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718354 (E_RNA) where: Base-Base interactions energy: -385.931 where: short stacking energy: -166.920 Base-Backbone interact. energy: -1.240 local terms energy: -176.547261 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -467.431030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.431030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.431030 (E_RNA) where: Base-Base interactions energy: -299.536 where: short stacking energy: -138.832 Base-Backbone interact. energy: -1.772 local terms energy: -166.122543 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -33.590 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -487.100608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.100608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.100608 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -142.609 Base-Backbone interact. energy: -1.405 local terms energy: -158.319855 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -461.596504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.596504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.596504 (E_RNA) where: Base-Base interactions energy: -306.226 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.226 local terms energy: -155.144474 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -461.287414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.287414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.287414 (E_RNA) where: Base-Base interactions energy: -312.538 where: short stacking energy: -149.158 Base-Backbone interact. energy: -1.235 local terms energy: -147.515262 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -16.987 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -731.680840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.680840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.680840 (E_RNA) where: Base-Base interactions energy: -512.259 where: short stacking energy: -210.246 Base-Backbone interact. energy: -0.664 local terms energy: -218.757787 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -693.711825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.711825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.711825 (E_RNA) where: Base-Base interactions energy: -483.513 where: short stacking energy: -211.662 Base-Backbone interact. energy: -1.037 local terms energy: -209.162024 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -61.374 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: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -670.499100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.499100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.499100 (E_RNA) where: Base-Base interactions energy: -465.523 where: short stacking energy: -195.575 Base-Backbone interact. energy: 0.519 local terms energy: -205.495062 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -656.628859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.628859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.628859 (E_RNA) where: Base-Base interactions energy: -469.651 where: short stacking energy: -175.417 Base-Backbone interact. energy: -1.754 local terms energy: -185.223391 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -615.304413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.304413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.304413 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -181.751 Base-Backbone interact. energy: -0.639 local terms energy: -182.167648 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -27.735 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -588.960714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.960714 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.198 local terms energy: -175.889928 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -43.973 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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -462.651591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.651591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.651591 (E_RNA) where: Base-Base interactions energy: -302.068 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.598 local terms energy: -159.984714 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -503.167241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.167241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.167241 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.304 local terms energy: -173.170222 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -487.404345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.404345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.404345 (E_RNA) where: Base-Base interactions energy: -322.761 where: short stacking energy: -148.804 Base-Backbone interact. energy: 0.446 local terms energy: -165.088777 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -437.282794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.282794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.282794 (E_RNA) where: Base-Base interactions energy: -296.850 where: short stacking energy: -123.205 Base-Backbone interact. energy: 2.112 local terms energy: -142.544467 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -716.477918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.477918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.477918 (E_RNA) where: Base-Base interactions energy: -496.603 where: short stacking energy: -207.234 Base-Backbone interact. energy: 0.688 local terms energy: -220.563055 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -690.837253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.837253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.837253 (E_RNA) where: Base-Base interactions energy: -485.911 where: short stacking energy: -201.839 Base-Backbone interact. energy: -2.499 local terms energy: -202.427866 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -680.706526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.706526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.706526 (E_RNA) where: Base-Base interactions energy: -472.808 where: short stacking energy: -199.726 Base-Backbone interact. energy: -0.174 local terms energy: -207.724019 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -19.944 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -647.143408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.143408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.143408 (E_RNA) where: Base-Base interactions energy: -454.424 where: short stacking energy: -196.192 Base-Backbone interact. energy: -1.936 local terms energy: -190.783240 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -604.651546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.651546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651546 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -182.083 Base-Backbone interact. energy: -1.405 local terms energy: -187.374078 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -45.633 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -576.810936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.810936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.810936 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.464 local terms energy: -173.219583 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -493.672538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.672538 (E_RNA) where: Base-Base interactions energy: -330.849 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.658 local terms energy: -162.164926 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -466.011368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.011368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.011368 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.990 local terms energy: -150.141121 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -32.888 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -471.137706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.137706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.137706 (E_RNA) where: Base-Base interactions energy: -318.629 where: short stacking energy: -130.049 Base-Backbone interact. energy: 0.638 local terms energy: -153.146788 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -423.263707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.263707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.263707 (E_RNA) where: Base-Base interactions energy: -284.421 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.321 local terms energy: -138.521710 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -17.202 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -724.204216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.204216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.204216 (E_RNA) where: Base-Base interactions energy: -513.911 where: short stacking energy: -209.871 Base-Backbone interact. energy: -0.233 local terms energy: -210.060430 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -667.534462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.534462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.534462 (E_RNA) where: Base-Base interactions energy: -476.104 where: short stacking energy: -188.074 Base-Backbone interact. energy: -3.215 local terms energy: -188.215003 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -23.792 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -667.589258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.589258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.589258 (E_RNA) where: Base-Base interactions energy: -472.944 where: short stacking energy: -200.925 Base-Backbone interact. energy: -1.487 local terms energy: -193.157833 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -646.621714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.621714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.621714 (E_RNA) where: Base-Base interactions energy: -464.316 where: short stacking energy: -201.950 Base-Backbone interact. energy: 0.702 local terms energy: -183.008156 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -52.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -620.779710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.779710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.779710 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -181.826 Base-Backbone interact. energy: -1.858 local terms energy: -197.777688 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -48.715 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -585.043492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.043492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043492 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.452 local terms energy: -182.392499 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -40.340 flat angles P-C4'-P energy: -22.126 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -486.358300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.358300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.358300 (E_RNA) where: Base-Base interactions energy: -337.580 where: short stacking energy: -143.263 Base-Backbone interact. energy: -2.980 local terms energy: -145.798243 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -472.907624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907624 (E_RNA) where: Base-Base interactions energy: -328.866 where: short stacking energy: -144.923 Base-Backbone interact. energy: -1.111 local terms energy: -142.930873 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -454.373479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.373479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.373479 (E_RNA) where: Base-Base interactions energy: -287.492 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.663 local terms energy: -166.218464 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -22.294 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: 352 Temperature: 1.350000 Total energy: -434.204457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.204457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.204457 (E_RNA) where: Base-Base interactions energy: -296.328 where: short stacking energy: -123.901 Base-Backbone interact. energy: 0.022 local terms energy: -137.898295 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -721.414714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.414714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.414714 (E_RNA) where: Base-Base interactions energy: -512.955 where: short stacking energy: -212.988 Base-Backbone interact. energy: -0.979 local terms energy: -207.480651 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -694.193254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.193254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.193254 (E_RNA) where: Base-Base interactions energy: -502.708 where: short stacking energy: -210.452 Base-Backbone interact. energy: -1.349 local terms energy: -190.136208 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -667.893490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.893490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.893490 (E_RNA) where: Base-Base interactions energy: -469.693 where: short stacking energy: -186.292 Base-Backbone interact. energy: -4.138 local terms energy: -194.062447 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -659.830126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.830126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.830126 (E_RNA) where: Base-Base interactions energy: -460.298 where: short stacking energy: -201.477 Base-Backbone interact. energy: -1.994 local terms energy: -197.537510 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -617.186774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.186774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.186774 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -186.659 Base-Backbone interact. energy: 1.585 local terms energy: -174.117151 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -44.147 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -573.828174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.828174 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.702 local terms energy: -179.845857 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -44.628 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -524.572101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.572101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572101 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.063 local terms energy: -160.213818 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -474.415497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.415497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.415497 (E_RNA) where: Base-Base interactions energy: -303.442 where: short stacking energy: -143.198 Base-Backbone interact. energy: -1.127 local terms energy: -169.846280 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -431.932810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.932810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.932810 (E_RNA) where: Base-Base interactions energy: -298.062 where: short stacking energy: -125.585 Base-Backbone interact. energy: 0.577 local terms energy: -134.447673 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -409.878698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.878698 (E_RNA) where: Base-Base interactions energy: -278.816 where: short stacking energy: -118.048 Base-Backbone interact. energy: 2.053 local terms energy: -133.116304 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -732.780294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.780294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.780294 (E_RNA) where: Base-Base interactions energy: -508.825 where: short stacking energy: -219.960 Base-Backbone interact. energy: -1.260 local terms energy: -222.694818 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -690.967164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.967164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.967164 (E_RNA) where: Base-Base interactions energy: -486.318 where: short stacking energy: -207.820 Base-Backbone interact. energy: -0.312 local terms energy: -204.337416 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -657.230222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.230222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.230222 (E_RNA) where: Base-Base interactions energy: -458.089 where: short stacking energy: -202.576 Base-Backbone interact. energy: -0.161 local terms energy: -198.980245 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -658.336388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.336388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.336388 (E_RNA) where: Base-Base interactions energy: -459.573 where: short stacking energy: -201.006 Base-Backbone interact. energy: 0.105 local terms energy: -198.867757 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -622.551995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.551995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.551995 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.871 local terms energy: -185.764970 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -599.382456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.382456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382456 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -177.747 Base-Backbone interact. energy: 0.334 local terms energy: -188.132912 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -504.777722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.777722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.777722 (E_RNA) where: Base-Base interactions energy: -330.594 where: short stacking energy: -140.134 Base-Backbone interact. energy: -1.157 local terms energy: -173.026763 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -464.576302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.576302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.576302 (E_RNA) where: Base-Base interactions energy: -316.318 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.501 local terms energy: -147.757084 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -24.323 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: 354 Temperature: 1.300000 Total energy: -442.125358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.125358 (E_RNA) where: Base-Base interactions energy: -291.807 where: short stacking energy: -107.041 Base-Backbone interact. energy: -1.057 local terms energy: -149.261619 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -21.284 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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -412.288221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.288221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.288221 (E_RNA) where: Base-Base interactions energy: -269.833 where: short stacking energy: -120.404 Base-Backbone interact. energy: -1.502 local terms energy: -140.953621 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -721.413233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.413233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.413233 (E_RNA) where: Base-Base interactions energy: -503.398 where: short stacking energy: -204.919 Base-Backbone interact. energy: -1.388 local terms energy: -216.627669 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -690.591417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.591417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.591417 (E_RNA) where: Base-Base interactions energy: -495.874 where: short stacking energy: -198.552 Base-Backbone interact. energy: -1.812 local terms energy: -192.905435 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -682.475363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.475363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.475363 (E_RNA) where: Base-Base interactions energy: -475.877 where: short stacking energy: -198.353 Base-Backbone interact. energy: -0.464 local terms energy: -206.134213 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -37.448 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -63.889 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -665.704554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.704554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.704554 (E_RNA) where: Base-Base interactions energy: -466.836 where: short stacking energy: -179.621 Base-Backbone interact. energy: -4.694 local terms energy: -194.174223 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -53.736 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -624.749258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.749258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.749258 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -180.579 Base-Backbone interact. energy: -2.819 local terms energy: -189.153003 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -51.542 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: 355 Temperature: 1.150000 Total energy: -619.704260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.704260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.704260 (E_RNA) where: Base-Base interactions energy: -419.355 where: short stacking energy: -193.191 Base-Backbone interact. energy: -2.263 local terms energy: -198.086377 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -480.403986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.403986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.403986 (E_RNA) where: Base-Base interactions energy: -339.987 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.633 local terms energy: -139.783658 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -475.493170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.493170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.493170 (E_RNA) where: Base-Base interactions energy: -319.878 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.824 local terms energy: -154.791312 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -447.635730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.635730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.635730 (E_RNA) where: Base-Base interactions energy: -287.975 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.842 local terms energy: -158.818350 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -403.153253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.153253 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -122.419 Base-Backbone interact. energy: -0.595 local terms energy: -132.893595 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -24.092 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -721.166903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.166903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.166903 (E_RNA) where: Base-Base interactions energy: -511.863 where: short stacking energy: -216.256 Base-Backbone interact. energy: 0.246 local terms energy: -209.549335 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -677.730757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.730757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.730757 (E_RNA) where: Base-Base interactions energy: -478.681 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.851 local terms energy: -198.199129 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -680.779015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.779015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.779015 (E_RNA) where: Base-Base interactions energy: -471.322 where: short stacking energy: -212.571 Base-Backbone interact. energy: -1.032 local terms energy: -208.424336 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -681.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.162676 (E_RNA) where: Base-Base interactions energy: -468.480 where: short stacking energy: -193.870 Base-Backbone interact. energy: -0.865 local terms energy: -211.817677 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -57.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -634.381362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.381362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.381362 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -188.633 Base-Backbone interact. energy: -0.361 local terms energy: -192.926200 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -53.877 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: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -604.054355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054355 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.617 local terms energy: -173.400757 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -16.906 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -501.441980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.441980 (E_RNA) where: Base-Base interactions energy: -327.457 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.589 local terms energy: -173.395287 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -466.111693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.111693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.111693 (E_RNA) where: Base-Base interactions energy: -305.243 where: short stacking energy: -128.062 Base-Backbone interact. energy: 0.830 local terms energy: -161.698525 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -448.315943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.315943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.315943 (E_RNA) where: Base-Base interactions energy: -301.098 where: short stacking energy: -128.626 Base-Backbone interact. energy: 1.768 local terms energy: -148.985907 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -350.058401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.058401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.058401 (E_RNA) where: Base-Base interactions energy: -227.057 where: short stacking energy: -100.916 Base-Backbone interact. energy: 5.121 local terms energy: -128.121906 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -13.092 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -719.702437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.702437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.702437 (E_RNA) where: Base-Base interactions energy: -499.546 where: short stacking energy: -196.748 Base-Backbone interact. energy: 1.320 local terms energy: -221.475796 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -689.198883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.198883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.198883 (E_RNA) where: Base-Base interactions energy: -476.371 where: short stacking energy: -203.045 Base-Backbone interact. energy: -3.130 local terms energy: -209.697688 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -56.312 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -672.138829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.138829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.138829 (E_RNA) where: Base-Base interactions energy: -481.639 where: short stacking energy: -200.935 Base-Backbone interact. energy: -0.932 local terms energy: -189.567033 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -45.055 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -667.055130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.055130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.055130 (E_RNA) where: Base-Base interactions energy: -467.794 where: short stacking energy: -214.657 Base-Backbone interact. energy: -0.893 local terms energy: -198.368540 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -598.398632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.398632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398632 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -180.240 Base-Backbone interact. energy: -0.829 local terms energy: -184.293709 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -41.548 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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -618.599651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.599651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.599651 (E_RNA) where: Base-Base interactions energy: -437.052 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.650 local terms energy: -180.898311 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -524.302637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.302637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.302637 (E_RNA) where: Base-Base interactions energy: -348.968 where: short stacking energy: -157.290 Base-Backbone interact. energy: -2.197 local terms energy: -173.137803 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -37.304 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -438.191967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.191967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.191967 (E_RNA) where: Base-Base interactions energy: -300.239 where: short stacking energy: -138.531 Base-Backbone interact. energy: 0.036 local terms energy: -137.989250 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -440.039015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.039015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.039015 (E_RNA) where: Base-Base interactions energy: -286.024 where: short stacking energy: -126.151 Base-Backbone interact. energy: 1.512 local terms energy: -155.527218 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -26.675 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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -349.392424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.392424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.392424 (E_RNA) where: Base-Base interactions energy: -221.375 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.560 local terms energy: -127.458054 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -729.452946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.452946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.452946 (E_RNA) where: Base-Base interactions energy: -503.115 where: short stacking energy: -210.537 Base-Backbone interact. energy: -0.745 local terms energy: -225.593058 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -57.206 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -705.967979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.967979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.967979 (E_RNA) where: Base-Base interactions energy: -487.126 where: short stacking energy: -219.780 Base-Backbone interact. energy: -1.883 local terms energy: -216.959473 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -38.563 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -61.174 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -681.845409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.845409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.845409 (E_RNA) where: Base-Base interactions energy: -472.821 where: short stacking energy: -207.389 Base-Backbone interact. energy: -1.573 local terms energy: -207.451610 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -57.836 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -668.277200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.277200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.277200 (E_RNA) where: Base-Base interactions energy: -488.648 where: short stacking energy: -202.459 Base-Backbone interact. energy: -0.887 local terms energy: -178.742665 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -643.345338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.345338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.345338 (E_RNA) where: Base-Base interactions energy: -455.699 where: short stacking energy: -181.588 Base-Backbone interact. energy: -1.161 local terms energy: -186.484835 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -580.581526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581526 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.389 local terms energy: -173.277526 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -40.818 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -497.409530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.409530 (E_RNA) where: Base-Base interactions energy: -334.906 where: short stacking energy: -154.614 Base-Backbone interact. energy: 2.672 local terms energy: -165.175713 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -450.452787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.452787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.452787 (E_RNA) where: Base-Base interactions energy: -289.301 where: short stacking energy: -130.513 Base-Backbone interact. energy: 1.032 local terms energy: -162.183222 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -439.214229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.214229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.214229 (E_RNA) where: Base-Base interactions energy: -311.570 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.684 local terms energy: -126.959394 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -11.395 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -382.037886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.037886 (E_RNA) where: Base-Base interactions energy: -247.118 where: short stacking energy: -104.118 Base-Backbone interact. energy: 2.154 local terms energy: -137.074597 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -730.018431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.018431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.018431 (E_RNA) where: Base-Base interactions energy: -513.758 where: short stacking energy: -212.243 Base-Backbone interact. energy: -0.577 local terms energy: -215.683396 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -694.843800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.843800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.843800 (E_RNA) where: Base-Base interactions energy: -472.492 where: short stacking energy: -221.790 Base-Backbone interact. energy: -0.697 local terms energy: -221.655009 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -675.207673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.207673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.207673 (E_RNA) where: Base-Base interactions energy: -472.694 where: short stacking energy: -203.863 Base-Backbone interact. energy: -0.869 local terms energy: -201.643985 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -53.949 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -651.230731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.230731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.230731 (E_RNA) where: Base-Base interactions energy: -470.108 where: short stacking energy: -189.227 Base-Backbone interact. energy: -0.480 local terms energy: -180.641980 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -660.760047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.760047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.760047 (E_RNA) where: Base-Base interactions energy: -466.188 where: short stacking energy: -180.429 Base-Backbone interact. energy: -2.633 local terms energy: -191.938637 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -24.337 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: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -583.692970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.692970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.692970 (E_RNA) where: Base-Base interactions energy: -393.253 where: short stacking energy: -169.637 Base-Backbone interact. energy: -1.510 local terms energy: -188.930015 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -48.880 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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -476.865345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.865345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.865345 (E_RNA) where: Base-Base interactions energy: -306.121 where: short stacking energy: -134.615 Base-Backbone interact. energy: -1.267 local terms energy: -169.477511 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -22.718 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -458.090712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.090712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.090712 (E_RNA) where: Base-Base interactions energy: -303.567 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.225 local terms energy: -154.298379 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -470.495216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.495216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495216 (E_RNA) where: Base-Base interactions energy: -324.408 where: short stacking energy: -137.480 Base-Backbone interact. energy: 0.389 local terms energy: -146.476186 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -34.997 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -349.866719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.866719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.866719 (E_RNA) where: Base-Base interactions energy: -227.197 where: short stacking energy: -93.938 Base-Backbone interact. energy: -2.100 local terms energy: -120.570062 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -9.234 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -727.799604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.799604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.799604 (E_RNA) where: Base-Base interactions energy: -513.189 where: short stacking energy: -209.480 Base-Backbone interact. energy: -0.474 local terms energy: -214.136606 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -55.886 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -686.524293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.524293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.524293 (E_RNA) where: Base-Base interactions energy: -458.979 where: short stacking energy: -199.887 Base-Backbone interact. energy: -2.012 local terms energy: -225.533642 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -35.954 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: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -688.812720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.812720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.812720 (E_RNA) where: Base-Base interactions energy: -477.176 where: short stacking energy: -211.538 Base-Backbone interact. energy: -0.726 local terms energy: -210.910699 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -656.947062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.947062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.947062 (E_RNA) where: Base-Base interactions energy: -468.760 where: short stacking energy: -186.676 Base-Backbone interact. energy: -2.122 local terms energy: -186.065484 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -44.464 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -663.257280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.257280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.257280 (E_RNA) where: Base-Base interactions energy: -481.457 where: short stacking energy: -197.279 Base-Backbone interact. energy: -1.346 local terms energy: -180.454120 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.244 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -618.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.375283 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -178.002 Base-Backbone interact. energy: 0.902 local terms energy: -189.867573 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -495.123500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.123500 (E_RNA) where: Base-Base interactions energy: -328.093 where: short stacking energy: -144.273 Base-Backbone interact. energy: 0.922 local terms energy: -167.952984 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -436.915505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.915505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.915505 (E_RNA) where: Base-Base interactions energy: -281.498 where: short stacking energy: -117.273 Base-Backbone interact. energy: -1.248 local terms energy: -154.169212 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -460.346501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.346501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.346501 (E_RNA) where: Base-Base interactions energy: -305.025 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.921 local terms energy: -154.400656 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -20.458 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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -371.579509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.579509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.579509 (E_RNA) where: Base-Base interactions energy: -238.228 where: short stacking energy: -108.840 Base-Backbone interact. energy: 0.105 local terms energy: -133.456544 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -738.013327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.013327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.013327 (E_RNA) where: Base-Base interactions energy: -518.562 where: short stacking energy: -197.769 Base-Backbone interact. energy: -0.295 local terms energy: -219.155643 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -669.814972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.814972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.814972 (E_RNA) where: Base-Base interactions energy: -458.333 where: short stacking energy: -204.813 Base-Backbone interact. energy: -1.983 local terms energy: -209.498951 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -686.940535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.940535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.940535 (E_RNA) where: Base-Base interactions energy: -471.757 where: short stacking energy: -200.999 Base-Backbone interact. energy: 0.825 local terms energy: -216.008649 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -660.686648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.686648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.686648 (E_RNA) where: Base-Base interactions energy: -473.098 where: short stacking energy: -200.554 Base-Backbone interact. energy: -1.587 local terms energy: -186.001706 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -45.236 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -649.287798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.287798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.287798 (E_RNA) where: Base-Base interactions energy: -465.166 where: short stacking energy: -181.824 Base-Backbone interact. energy: 0.681 local terms energy: -184.802745 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -594.342065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342065 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.600 local terms energy: -173.325571 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.778 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -493.385433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.385433 (E_RNA) where: Base-Base interactions energy: -325.685 where: short stacking energy: -154.285 Base-Backbone interact. energy: -2.002 local terms energy: -165.698577 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -488.121209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.121209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.121209 (E_RNA) where: Base-Base interactions energy: -342.808 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.439 local terms energy: -144.874033 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -430.269632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.269632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.269632 (E_RNA) where: Base-Base interactions energy: -275.627 where: short stacking energy: -123.324 Base-Backbone interact. energy: -0.647 local terms energy: -153.995413 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -377.830073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.830073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.830073 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.674 local terms energy: -131.407189 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -722.168327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.168327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.168327 (E_RNA) where: Base-Base interactions energy: -513.325 where: short stacking energy: -212.412 Base-Backbone interact. energy: -0.510 local terms energy: -208.333002 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -696.601032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.601032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.601032 (E_RNA) where: Base-Base interactions energy: -479.582 where: short stacking energy: -214.090 Base-Backbone interact. energy: -0.975 local terms energy: -216.043665 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -670.176429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.176429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.176429 (E_RNA) where: Base-Base interactions energy: -482.071 where: short stacking energy: -187.538 Base-Backbone interact. energy: -0.174 local terms energy: -187.931260 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -660.592460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.592460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.592460 (E_RNA) where: Base-Base interactions energy: -464.362 where: short stacking energy: -206.388 Base-Backbone interact. energy: -1.451 local terms energy: -194.779599 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -31.113 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -652.636317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.636317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.636317 (E_RNA) where: Base-Base interactions energy: -481.504 where: short stacking energy: -182.683 Base-Backbone interact. energy: -1.274 local terms energy: -169.858951 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -42.172 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -610.770790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.770790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.770790 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -186.605 Base-Backbone interact. energy: -0.561 local terms energy: -180.773853 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -45.777 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: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -531.164594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.164594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164594 (E_RNA) where: Base-Base interactions energy: -358.977 where: short stacking energy: -140.952 Base-Backbone interact. energy: -1.008 local terms energy: -171.179053 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -454.421741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.421741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.421741 (E_RNA) where: Base-Base interactions energy: -296.838 where: short stacking energy: -118.712 Base-Backbone interact. energy: -1.215 local terms energy: -156.368809 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -436.459614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.459614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.459614 (E_RNA) where: Base-Base interactions energy: -287.220 where: short stacking energy: -130.147 Base-Backbone interact. energy: -0.830 local terms energy: -148.409926 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -390.336845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.336845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.336845 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -105.983 Base-Backbone interact. energy: 0.013 local terms energy: -133.753822 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -724.239528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.239528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.239528 (E_RNA) where: Base-Base interactions energy: -509.994 where: short stacking energy: -202.530 Base-Backbone interact. energy: -1.940 local terms energy: -212.305592 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -57.389 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -688.116493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.116493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.116493 (E_RNA) where: Base-Base interactions energy: -498.509 where: short stacking energy: -193.688 Base-Backbone interact. energy: 5.694 local terms energy: -195.301581 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -671.465514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.465514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.465514 (E_RNA) where: Base-Base interactions energy: -476.215 where: short stacking energy: -202.186 Base-Backbone interact. energy: -1.155 local terms energy: -194.095317 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -56.252 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -651.006076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.006076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.006076 (E_RNA) where: Base-Base interactions energy: -447.582 where: short stacking energy: -181.563 Base-Backbone interact. energy: -2.136 local terms energy: -201.287797 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -27.457 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -658.869219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.869219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.869219 (E_RNA) where: Base-Base interactions energy: -476.761 where: short stacking energy: -198.156 Base-Backbone interact. energy: 1.469 local terms energy: -183.577346 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -46.284 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -595.893757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.893757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.893757 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -178.421 Base-Backbone interact. energy: -1.208 local terms energy: -173.100394 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -26.446 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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -544.163322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.163322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.163322 (E_RNA) where: Base-Base interactions energy: -362.765 where: short stacking energy: -164.651 Base-Backbone interact. energy: -1.448 local terms energy: -179.950777 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -468.207406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.207406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.207406 (E_RNA) where: Base-Base interactions energy: -320.551 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.079 local terms energy: -147.577316 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -33.258 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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -431.784199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.784199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.784199 (E_RNA) where: Base-Base interactions energy: -302.368 where: short stacking energy: -133.770 Base-Backbone interact. energy: -1.515 local terms energy: -127.901397 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -23.956 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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -388.101647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.101647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.101647 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -114.674 Base-Backbone interact. energy: -0.122 local terms energy: -119.481624 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -733.396938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.396938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.396938 (E_RNA) where: Base-Base interactions energy: -526.316 where: short stacking energy: -204.607 Base-Backbone interact. energy: -1.196 local terms energy: -205.884784 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -61.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -682.674192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.674192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.674192 (E_RNA) where: Base-Base interactions energy: -490.672 where: short stacking energy: -204.004 Base-Backbone interact. energy: -0.296 local terms energy: -191.706045 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -688.947081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.947081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.947081 (E_RNA) where: Base-Base interactions energy: -483.738 where: short stacking energy: -221.434 Base-Backbone interact. energy: -0.395 local terms energy: -204.814304 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -667.232102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.232102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.232102 (E_RNA) where: Base-Base interactions energy: -479.368 where: short stacking energy: -214.393 Base-Backbone interact. energy: -1.653 local terms energy: -186.210513 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -637.172078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.172078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.172078 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -196.272 Base-Backbone interact. energy: -0.850 local terms energy: -196.233912 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -56.877 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -618.564909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.564909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.564909 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -184.434 Base-Backbone interact. energy: 0.552 local terms energy: -176.413283 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -489.412249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.412249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.412249 (E_RNA) where: Base-Base interactions energy: -332.923 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.805 local terms energy: -155.685121 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -34.030 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -498.242661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.242661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.242661 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.306 local terms energy: -172.339386 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -38.619 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: 364 Temperature: 1.300000 Total energy: -435.797501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.797501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.797501 (E_RNA) where: Base-Base interactions energy: -290.970 where: short stacking energy: -119.744 Base-Backbone interact. energy: -0.299 local terms energy: -144.528501 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -386.019324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.019324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.019324 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -109.036 Base-Backbone interact. energy: -1.882 local terms energy: -127.741584 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -14.437 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -739.418907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.418907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.418907 (E_RNA) where: Base-Base interactions energy: -514.272 where: short stacking energy: -207.175 Base-Backbone interact. energy: -1.621 local terms energy: -223.526745 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -706.270905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.270905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.270905 (E_RNA) where: Base-Base interactions energy: -497.013 where: short stacking energy: -218.017 Base-Backbone interact. energy: -1.418 local terms energy: -207.840345 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -676.284161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.284161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.284161 (E_RNA) where: Base-Base interactions energy: -469.742 where: short stacking energy: -194.006 Base-Backbone interact. energy: -2.307 local terms energy: -204.234684 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -45.846 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: 365 Temperature: 1.050000 Total energy: -680.295295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.295295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.295295 (E_RNA) where: Base-Base interactions energy: -475.665 where: short stacking energy: -208.657 Base-Backbone interact. energy: -0.493 local terms energy: -204.136813 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -618.105500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.105500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.105500 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -184.554 Base-Backbone interact. energy: -0.486 local terms energy: -186.060512 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -614.585532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.585532 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.992 local terms energy: -175.016510 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -41.649 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: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -477.266660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.266660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.266660 (E_RNA) where: Base-Base interactions energy: -318.659 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.812 local terms energy: -157.796296 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -27.854 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -489.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.705831 (E_RNA) where: Base-Base interactions energy: -312.054 where: short stacking energy: -136.879 Base-Backbone interact. energy: -0.432 local terms energy: -177.220391 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -437.455434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.455434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.455434 (E_RNA) where: Base-Base interactions energy: -277.431 where: short stacking energy: -114.236 Base-Backbone interact. energy: -1.677 local terms energy: -158.347498 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -368.346678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.346678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.346678 (E_RNA) where: Base-Base interactions energy: -227.228 where: short stacking energy: -91.240 Base-Backbone interact. energy: -1.077 local terms energy: -140.041221 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -738.386171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.386171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.386171 (E_RNA) where: Base-Base interactions energy: -525.139 where: short stacking energy: -221.126 Base-Backbone interact. energy: -0.785 local terms energy: -212.461358 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -58.648 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: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -714.775273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.775273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.775273 (E_RNA) where: Base-Base interactions energy: -498.846 where: short stacking energy: -223.970 Base-Backbone interact. energy: -1.359 local terms energy: -214.570672 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -62.558 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -661.496664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.496664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.496664 (E_RNA) where: Base-Base interactions energy: -464.005 where: short stacking energy: -186.680 Base-Backbone interact. energy: -2.473 local terms energy: -195.018562 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -47.223 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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -629.327283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.327283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.327283 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -193.045 Base-Backbone interact. energy: -0.974 local terms energy: -193.500059 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -36.151 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -635.152865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.152865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.152865 (E_RNA) where: Base-Base interactions energy: -454.843 where: short stacking energy: -178.839 Base-Backbone interact. energy: 0.185 local terms energy: -180.494364 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -574.963744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963744 (E_RNA) where: Base-Base interactions energy: -406.071 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.403 local terms energy: -168.489623 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -481.838628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.838628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.838628 (E_RNA) where: Base-Base interactions energy: -316.955 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.635 local terms energy: -164.248703 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -470.331929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.331929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.331929 (E_RNA) where: Base-Base interactions energy: -312.499 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.277 local terms energy: -157.555053 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -33.884 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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -435.308352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.308352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.308352 (E_RNA) where: Base-Base interactions energy: -293.932 where: short stacking energy: -133.899 Base-Backbone interact. energy: -0.187 local terms energy: -141.188915 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -25.856 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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -400.551771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.551771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.551771 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -119.689 Base-Backbone interact. energy: -1.039 local terms energy: -124.553262 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -738.337406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.337406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.337406 (E_RNA) where: Base-Base interactions energy: -523.480 where: short stacking energy: -204.170 Base-Backbone interact. energy: 4.749 local terms energy: -219.605941 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -58.437 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -708.817628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.817628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.817628 (E_RNA) where: Base-Base interactions energy: -498.524 where: short stacking energy: -214.382 Base-Backbone interact. energy: 1.918 local terms energy: -212.210942 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -664.863767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.863767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.863767 (E_RNA) where: Base-Base interactions energy: -469.299 where: short stacking energy: -198.321 Base-Backbone interact. energy: -1.228 local terms energy: -194.337390 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -652.889639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.889639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.889639 (E_RNA) where: Base-Base interactions energy: -458.321 where: short stacking energy: -175.767 Base-Backbone interact. energy: -2.701 local terms energy: -191.868104 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -50.182 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: 367 Temperature: 1.100000 Total energy: -599.395424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.395424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395424 (E_RNA) where: Base-Base interactions energy: -413.455 where: short stacking energy: -180.034 Base-Backbone interact. energy: -0.856 local terms energy: -185.084375 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -587.540776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.540776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540776 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.824 local terms energy: -174.005970 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -496.725461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.725461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.725461 (E_RNA) where: Base-Base interactions energy: -344.372 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.119 local terms energy: -152.234807 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -458.706118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.706118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.706118 (E_RNA) where: Base-Base interactions energy: -311.769 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.776 local terms energy: -146.161823 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -457.909994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.909994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.909994 (E_RNA) where: Base-Base interactions energy: -310.334 where: short stacking energy: -138.030 Base-Backbone interact. energy: 6.161 local terms energy: -153.736586 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -34.233 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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -422.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.736429 (E_RNA) where: Base-Base interactions energy: -281.755 where: short stacking energy: -127.390 Base-Backbone interact. energy: -0.495 local terms energy: -140.487171 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -30.430 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -745.814853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.814853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.814853 (E_RNA) where: Base-Base interactions energy: -523.371 where: short stacking energy: -211.826 Base-Backbone interact. energy: -1.069 local terms energy: -221.374051 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -692.643303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.643303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.643303 (E_RNA) where: Base-Base interactions energy: -494.965 where: short stacking energy: -198.870 Base-Backbone interact. energy: -2.056 local terms energy: -195.621863 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -50.951 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -675.199464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.199464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.199464 (E_RNA) where: Base-Base interactions energy: -485.150 where: short stacking energy: -192.875 Base-Backbone interact. energy: -1.525 local terms energy: -188.523923 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -660.364118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.364118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.364118 (E_RNA) where: Base-Base interactions energy: -466.497 where: short stacking energy: -192.490 Base-Backbone interact. energy: -1.827 local terms energy: -192.039327 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -55.926 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -609.144657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144657 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -182.188 Base-Backbone interact. energy: -1.749 local terms energy: -195.851480 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -622.662968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.662968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.662968 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -191.313 Base-Backbone interact. energy: -0.540 local terms energy: -188.486363 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -492.412884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.412884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.412884 (E_RNA) where: Base-Base interactions energy: -336.422 where: short stacking energy: -140.096 Base-Backbone interact. energy: 1.786 local terms energy: -157.776520 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -31.361 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -452.665434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.665434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.665434 (E_RNA) where: Base-Base interactions energy: -290.569 where: short stacking energy: -132.906 Base-Backbone interact. energy: -1.926 local terms energy: -160.170373 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -415.615769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.615769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.615769 (E_RNA) where: Base-Base interactions energy: -281.593 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.743 local terms energy: -133.279396 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -365.638282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.638282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.638282 (E_RNA) where: Base-Base interactions energy: -248.815 where: short stacking energy: -111.671 Base-Backbone interact. energy: -1.351 local terms energy: -115.472138 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -731.544716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.544716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.544716 (E_RNA) where: Base-Base interactions energy: -511.820 where: short stacking energy: -200.596 Base-Backbone interact. energy: 0.978 local terms energy: -220.702970 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -53.683 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -681.493917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.493917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.493917 (E_RNA) where: Base-Base interactions energy: -481.799 where: short stacking energy: -206.538 Base-Backbone interact. energy: -2.100 local terms energy: -197.594365 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -677.044383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.044383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.044383 (E_RNA) where: Base-Base interactions energy: -478.196 where: short stacking energy: -198.808 Base-Backbone interact. energy: -1.559 local terms energy: -197.288942 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -23.275 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -649.803399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.803399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.803399 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -192.782 Base-Backbone interact. energy: 1.464 local terms energy: -205.846717 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -648.905463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.905463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.905463 (E_RNA) where: Base-Base interactions energy: -449.071 where: short stacking energy: -182.630 Base-Backbone interact. energy: -2.608 local terms energy: -197.226679 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -640.947607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.947607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.947607 (E_RNA) where: Base-Base interactions energy: -451.471 where: short stacking energy: -193.018 Base-Backbone interact. energy: -1.598 local terms energy: -187.878122 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -468.314886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.314886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.314886 (E_RNA) where: Base-Base interactions energy: -331.659 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.768 local terms energy: -135.887994 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -27.154 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: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -493.694978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.694978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.694978 (E_RNA) where: Base-Base interactions energy: -328.699 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.283 local terms energy: -164.712806 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -27.678 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -463.003662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.003662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.003662 (E_RNA) where: Base-Base interactions energy: -316.774 where: short stacking energy: -130.302 Base-Backbone interact. energy: -1.288 local terms energy: -144.941394 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -375.071030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.071030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.071030 (E_RNA) where: Base-Base interactions energy: -233.226 where: short stacking energy: -102.943 Base-Backbone interact. energy: -0.532 local terms energy: -141.313678 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -734.822562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.822562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.822562 (E_RNA) where: Base-Base interactions energy: -516.607 where: short stacking energy: -208.029 Base-Backbone interact. energy: -0.107 local terms energy: -218.108174 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -685.185870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.185870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.185870 (E_RNA) where: Base-Base interactions energy: -487.219 where: short stacking energy: -194.460 Base-Backbone interact. energy: -1.690 local terms energy: -196.276481 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -665.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.539235 (E_RNA) where: Base-Base interactions energy: -461.079 where: short stacking energy: -198.293 Base-Backbone interact. energy: -2.567 local terms energy: -201.893492 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -670.752075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.752075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.752075 (E_RNA) where: Base-Base interactions energy: -474.906 where: short stacking energy: -197.197 Base-Backbone interact. energy: 1.306 local terms energy: -197.151247 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -631.683719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.683719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.683719 (E_RNA) where: Base-Base interactions energy: -452.277 where: short stacking energy: -187.407 Base-Backbone interact. energy: -1.879 local terms energy: -177.527494 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.524 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: 370 Temperature: 1.150000 Total energy: -623.699490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.699490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.699490 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -193.593 Base-Backbone interact. energy: 2.509 local terms energy: -199.897431 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -490.498893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.498893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.498893 (E_RNA) where: Base-Base interactions energy: -336.935 where: short stacking energy: -148.258 Base-Backbone interact. energy: 0.247 local terms energy: -153.810634 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -463.246805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.246805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.246805 (E_RNA) where: Base-Base interactions energy: -303.009 where: short stacking energy: -129.977 Base-Backbone interact. energy: 0.286 local terms energy: -160.523016 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -28.394 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -461.941384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.941384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.941384 (E_RNA) where: Base-Base interactions energy: -309.723 where: short stacking energy: -128.665 Base-Backbone interact. energy: -1.005 local terms energy: -151.213310 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.424 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: 370 Temperature: 1.350000 Total energy: -376.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.693949 (E_RNA) where: Base-Base interactions energy: -233.967 where: short stacking energy: -97.111 Base-Backbone interact. energy: -0.896 local terms energy: -141.831163 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -739.169820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.169820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.169820 (E_RNA) where: Base-Base interactions energy: -518.985 where: short stacking energy: -215.232 Base-Backbone interact. energy: -0.411 local terms energy: -219.773048 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -693.160762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.160762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.160762 (E_RNA) where: Base-Base interactions energy: -474.741 where: short stacking energy: -198.362 Base-Backbone interact. energy: -3.128 local terms energy: -215.291411 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -671.978136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.978136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.978136 (E_RNA) where: Base-Base interactions energy: -487.560 where: short stacking energy: -202.789 Base-Backbone interact. energy: 0.598 local terms energy: -185.016058 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -652.544376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.544376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.544376 (E_RNA) where: Base-Base interactions energy: -457.251 where: short stacking energy: -195.014 Base-Backbone interact. energy: -2.562 local terms energy: -192.732114 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -646.234144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.234144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.234144 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -193.666 Base-Backbone interact. energy: 0.573 local terms energy: -204.305970 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -55.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -593.982108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.982108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.982108 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -190.223 Base-Backbone interact. energy: -1.658 local terms energy: -173.304584 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -52.799 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: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -490.093238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.093238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.093238 (E_RNA) where: Base-Base interactions energy: -331.045 where: short stacking energy: -148.142 Base-Backbone interact. energy: -1.213 local terms energy: -157.835429 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -28.373 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -452.412092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.412092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.412092 (E_RNA) where: Base-Base interactions energy: -301.258 where: short stacking energy: -136.493 Base-Backbone interact. energy: -1.028 local terms energy: -150.125551 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -27.508 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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -434.730707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.730707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.730707 (E_RNA) where: Base-Base interactions energy: -279.606 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.474 local terms energy: -154.650633 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -21.810 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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -409.015523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.015523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.015523 (E_RNA) where: Base-Base interactions energy: -269.991 where: short stacking energy: -111.088 Base-Backbone interact. energy: 0.077 local terms energy: -139.101251 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -726.055574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.055574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.055574 (E_RNA) where: Base-Base interactions energy: -521.653 where: short stacking energy: -217.101 Base-Backbone interact. energy: 0.607 local terms energy: -205.008948 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -689.832377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.832377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.832377 (E_RNA) where: Base-Base interactions energy: -479.414 where: short stacking energy: -192.183 Base-Backbone interact. energy: -3.187 local terms energy: -207.231623 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -46.186 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -673.901462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.901462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.901462 (E_RNA) where: Base-Base interactions energy: -489.635 where: short stacking energy: -198.091 Base-Backbone interact. energy: -0.172 local terms energy: -184.094505 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -642.215902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.215902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.215902 (E_RNA) where: Base-Base interactions energy: -444.545 where: short stacking energy: -189.417 Base-Backbone interact. energy: -0.564 local terms energy: -197.106775 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -54.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -637.386835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.386835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.386835 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -192.997 Base-Backbone interact. energy: -2.677 local terms energy: -187.697766 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -608.889268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.889268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889268 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -177.208 Base-Backbone interact. energy: -1.408 local terms energy: -193.175528 where: bonds (distance) C4'-P energy: -35.851 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -479.022134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.022134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022134 (E_RNA) where: Base-Base interactions energy: -337.193 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.890 local terms energy: -140.939690 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -457.344000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.344000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.344000 (E_RNA) where: Base-Base interactions energy: -290.903 where: short stacking energy: -120.515 Base-Backbone interact. energy: -0.412 local terms energy: -166.029686 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -447.403328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.403328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.403328 (E_RNA) where: Base-Base interactions energy: -321.016 where: short stacking energy: -137.958 Base-Backbone interact. energy: 0.660 local terms energy: -127.047731 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -433.658252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.658252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.658252 (E_RNA) where: Base-Base interactions energy: -281.307 where: short stacking energy: -120.222 Base-Backbone interact. energy: 0.834 local terms energy: -153.185281 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -727.309804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.309804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.309804 (E_RNA) where: Base-Base interactions energy: -515.676 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.702 local terms energy: -210.931599 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -59.975 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -690.644692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.644692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.644692 (E_RNA) where: Base-Base interactions energy: -485.519 where: short stacking energy: -191.295 Base-Backbone interact. energy: -3.224 local terms energy: -201.901490 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -681.213999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.213999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.213999 (E_RNA) where: Base-Base interactions energy: -496.531 where: short stacking energy: -199.244 Base-Backbone interact. energy: -2.483 local terms energy: -182.200204 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -47.583 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -691.944406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.944406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.944406 (E_RNA) where: Base-Base interactions energy: -474.314 where: short stacking energy: -207.629 Base-Backbone interact. energy: -2.032 local terms energy: -215.597828 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -56.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -623.950453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.950453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.950453 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -176.008 Base-Backbone interact. energy: -1.778 local terms energy: -179.323336 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.676 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: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -603.772197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772197 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -172.732 Base-Backbone interact. energy: -1.916 local terms energy: -170.398984 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -515.757012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.757012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.757012 (E_RNA) where: Base-Base interactions energy: -352.111 where: short stacking energy: -153.783 Base-Backbone interact. energy: 1.197 local terms energy: -164.842953 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -35.657 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -497.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.919885 (E_RNA) where: Base-Base interactions energy: -339.206 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.673 local terms energy: -158.040669 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -440.998283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.998283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.998283 (E_RNA) where: Base-Base interactions energy: -287.422 where: short stacking energy: -132.660 Base-Backbone interact. energy: 0.982 local terms energy: -154.558275 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -428.005163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.005163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.005163 (E_RNA) where: Base-Base interactions energy: -271.851 where: short stacking energy: -113.842 Base-Backbone interact. energy: -1.268 local terms energy: -154.885689 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -29.445 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -731.340037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.340037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.340037 (E_RNA) where: Base-Base interactions energy: -518.872 where: short stacking energy: -201.775 Base-Backbone interact. energy: -0.274 local terms energy: -212.193392 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -54.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -703.488183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.488183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.488183 (E_RNA) where: Base-Base interactions energy: -505.225 where: short stacking energy: -211.908 Base-Backbone interact. energy: 0.324 local terms energy: -198.587288 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -56.635 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: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -675.967196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.967196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.967196 (E_RNA) where: Base-Base interactions energy: -476.678 where: short stacking energy: -183.965 Base-Backbone interact. energy: -1.670 local terms energy: -197.619374 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -40.132 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -667.000204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.000204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.000204 (E_RNA) where: Base-Base interactions energy: -461.442 where: short stacking energy: -206.404 Base-Backbone interact. energy: -0.904 local terms energy: -204.654217 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -642.417555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.417555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.417555 (E_RNA) where: Base-Base interactions energy: -457.018 where: short stacking energy: -185.126 Base-Backbone interact. energy: -1.255 local terms energy: -184.144971 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -617.111989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.111989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.111989 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -189.790 Base-Backbone interact. energy: -1.853 local terms energy: -184.706114 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -494.041932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.041932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.041932 (E_RNA) where: Base-Base interactions energy: -331.271 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.093 local terms energy: -162.678811 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -485.973814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.973814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.973814 (E_RNA) where: Base-Base interactions energy: -327.076 where: short stacking energy: -139.328 Base-Backbone interact. energy: -1.553 local terms energy: -157.344739 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -445.617340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.617340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.617340 (E_RNA) where: Base-Base interactions energy: -276.812 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.491 local terms energy: -168.313713 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -401.231626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.231626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.231626 (E_RNA) where: Base-Base interactions energy: -256.838 where: short stacking energy: -107.075 Base-Backbone interact. energy: 0.646 local terms energy: -145.039758 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -16.625 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -734.659240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.659240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.659240 (E_RNA) where: Base-Base interactions energy: -536.405 where: short stacking energy: -200.998 Base-Backbone interact. energy: 0.071 local terms energy: -198.325830 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -718.377189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.377189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.377189 (E_RNA) where: Base-Base interactions energy: -506.078 where: short stacking energy: -218.709 Base-Backbone interact. energy: -2.034 local terms energy: -210.264672 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -664.474830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.474830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.474830 (E_RNA) where: Base-Base interactions energy: -481.847 where: short stacking energy: -188.829 Base-Backbone interact. energy: -1.023 local terms energy: -181.604374 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -661.275332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.275332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.275332 (E_RNA) where: Base-Base interactions energy: -459.219 where: short stacking energy: -188.125 Base-Backbone interact. energy: -0.079 local terms energy: -201.976636 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -650.361196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.361196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.361196 (E_RNA) where: Base-Base interactions energy: -450.718 where: short stacking energy: -188.256 Base-Backbone interact. energy: -0.114 local terms energy: -199.528488 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -53.507 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: 375 Temperature: 1.150000 Total energy: -616.623985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.623985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.623985 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -189.370 Base-Backbone interact. energy: -0.544 local terms energy: -200.076621 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -58.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -483.236205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.236205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.236205 (E_RNA) where: Base-Base interactions energy: -318.430 where: short stacking energy: -136.277 Base-Backbone interact. energy: -1.053 local terms energy: -163.754001 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -497.358916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.358916 (E_RNA) where: Base-Base interactions energy: -328.279 where: short stacking energy: -140.599 Base-Backbone interact. energy: 3.916 local terms energy: -172.996113 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -435.773609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.773609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.773609 (E_RNA) where: Base-Base interactions energy: -290.143 where: short stacking energy: -123.949 Base-Backbone interact. energy: -0.452 local terms energy: -145.178774 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -444.182672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.182672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.182672 (E_RNA) where: Base-Base interactions energy: -300.182 where: short stacking energy: -140.474 Base-Backbone interact. energy: -1.134 local terms energy: -142.867144 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -728.369460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.369460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.369460 (E_RNA) where: Base-Base interactions energy: -520.915 where: short stacking energy: -202.895 Base-Backbone interact. energy: 0.172 local terms energy: -207.626311 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -700.097872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.097872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.097872 (E_RNA) where: Base-Base interactions energy: -495.037 where: short stacking energy: -202.122 Base-Backbone interact. energy: -2.288 local terms energy: -202.773012 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -56.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -667.536059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.536059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.536059 (E_RNA) where: Base-Base interactions energy: -473.644 where: short stacking energy: -190.318 Base-Backbone interact. energy: -0.097 local terms energy: -193.794955 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -636.456575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.456575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.456575 (E_RNA) where: Base-Base interactions energy: -458.868 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.387 local terms energy: -177.201034 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -672.099236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.099236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.099236 (E_RNA) where: Base-Base interactions energy: -467.107 where: short stacking energy: -191.829 Base-Backbone interact. energy: -0.646 local terms energy: -204.346065 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -593.814292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814292 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -188.178 Base-Backbone interact. energy: -1.491 local terms energy: -181.919334 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -53.055 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: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -539.307234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.307234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.307234 (E_RNA) where: Base-Base interactions energy: -350.407 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.800 local terms energy: -188.099817 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -487.105724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.105724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.105724 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.668 local terms energy: -153.213315 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -443.232873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.232873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.232873 (E_RNA) where: Base-Base interactions energy: -293.573 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.326 local terms energy: -149.334356 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -28.483 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -449.984556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.984556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.984556 (E_RNA) where: Base-Base interactions energy: -298.688 where: short stacking energy: -138.971 Base-Backbone interact. energy: 1.469 local terms energy: -152.765711 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -733.280148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.280148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.280148 (E_RNA) where: Base-Base interactions energy: -526.753 where: short stacking energy: -209.650 Base-Backbone interact. energy: -0.717 local terms energy: -205.810184 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -695.728993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.728993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.728993 (E_RNA) where: Base-Base interactions energy: -485.504 where: short stacking energy: -196.548 Base-Backbone interact. energy: 0.535 local terms energy: -210.759601 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -54.131 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: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -659.040795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.040795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.040795 (E_RNA) where: Base-Base interactions energy: -463.020 where: short stacking energy: -194.640 Base-Backbone interact. energy: 0.150 local terms energy: -196.171604 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -708.865054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.865054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.865054 (E_RNA) where: Base-Base interactions energy: -490.439 where: short stacking energy: -215.287 Base-Backbone interact. energy: -2.427 local terms energy: -215.998799 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -631.306988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.306988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.306988 (E_RNA) where: Base-Base interactions energy: -451.485 where: short stacking energy: -189.486 Base-Backbone interact. energy: 1.667 local terms energy: -181.489772 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -624.378946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.378946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.378946 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -190.644 Base-Backbone interact. energy: -2.119 local terms energy: -198.301246 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -58.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -544.674454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.674454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674454 (E_RNA) where: Base-Base interactions energy: -360.803 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.306 local terms energy: -183.565466 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -28.228 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: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -450.536137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.536137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.536137 (E_RNA) where: Base-Base interactions energy: -303.692 where: short stacking energy: -143.907 Base-Backbone interact. energy: -1.088 local terms energy: -145.756129 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -22.640 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: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -481.075168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.075168 (E_RNA) where: Base-Base interactions energy: -331.286 where: short stacking energy: -151.585 Base-Backbone interact. energy: -0.654 local terms energy: -149.135114 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -417.590157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.590157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.590157 (E_RNA) where: Base-Base interactions energy: -274.023 where: short stacking energy: -123.421 Base-Backbone interact. energy: -1.703 local terms energy: -141.864000 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -731.764490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.764490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.764490 (E_RNA) where: Base-Base interactions energy: -513.619 where: short stacking energy: -195.513 Base-Backbone interact. energy: -1.132 local terms energy: -217.013007 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -50.443 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: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -703.564995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.564995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.564995 (E_RNA) where: Base-Base interactions energy: -480.190 where: short stacking energy: -208.257 Base-Backbone interact. energy: -2.198 local terms energy: -221.176865 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -56.697 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: 378 Temperature: 1.000000 Total energy: -687.453448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.453448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.453448 (E_RNA) where: Base-Base interactions energy: -483.330 where: short stacking energy: -202.686 Base-Backbone interact. energy: -1.220 local terms energy: -202.903829 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -646.727150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.727150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.727150 (E_RNA) where: Base-Base interactions energy: -457.694 where: short stacking energy: -188.310 Base-Backbone interact. energy: -0.797 local terms energy: -188.236129 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -38.485 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -50.554 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: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -603.268527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268527 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -183.346 Base-Backbone interact. energy: -1.183 local terms energy: -189.014770 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -610.544146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.544146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.544146 (E_RNA) where: Base-Base interactions energy: -447.974 where: short stacking energy: -188.472 Base-Backbone interact. energy: 3.673 local terms energy: -166.243025 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -553.630694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.630694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.630694 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -174.491 Base-Backbone interact. energy: 0.502 local terms energy: -174.654536 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -46.145 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: 378 Temperature: 1.250000 Total energy: -463.949079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.949079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.949079 (E_RNA) where: Base-Base interactions energy: -298.074 where: short stacking energy: -139.221 Base-Backbone interact. energy: -1.198 local terms energy: -164.677710 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -435.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.809371 (E_RNA) where: Base-Base interactions energy: -286.460 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.202 local terms energy: -149.147796 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -27.536 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -493.063987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.063987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.063987 (E_RNA) where: Base-Base interactions energy: -339.206 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.285 local terms energy: -153.573146 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -726.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.185071 (E_RNA) where: Base-Base interactions energy: -509.650 where: short stacking energy: -207.229 Base-Backbone interact. energy: -0.625 local terms energy: -215.909847 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -703.394851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.394851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.394851 (E_RNA) where: Base-Base interactions energy: -502.752 where: short stacking energy: -211.386 Base-Backbone interact. energy: -2.044 local terms energy: -198.598652 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.462 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: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -674.728433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.728433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.728433 (E_RNA) where: Base-Base interactions energy: -467.001 where: short stacking energy: -196.624 Base-Backbone interact. energy: 0.022 local terms energy: -207.748995 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -662.052571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.052571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.052571 (E_RNA) where: Base-Base interactions energy: -463.334 where: short stacking energy: -188.955 Base-Backbone interact. energy: -1.105 local terms energy: -197.613025 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.998 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: 379 Temperature: 1.100000 Total energy: -605.173983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.173983 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -177.553 Base-Backbone interact. energy: -2.026 local terms energy: -195.244617 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -53.372 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: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -596.193624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.193624 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.518 local terms energy: -166.012604 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -36.860 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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -546.197283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.197283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197283 (E_RNA) where: Base-Base interactions energy: -368.444 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.649 local terms energy: -177.104246 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -34.639 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -449.095178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.095178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.095178 (E_RNA) where: Base-Base interactions energy: -302.183 where: short stacking energy: -135.748 Base-Backbone interact. energy: -2.058 local terms energy: -144.854558 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -437.759145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.759145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.759145 (E_RNA) where: Base-Base interactions energy: -278.669 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.261 local terms energy: -158.829447 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -413.517671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.517671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.517671 (E_RNA) where: Base-Base interactions energy: -272.253 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.316 local terms energy: -140.948722 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -22.427 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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -722.969520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.969520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.969520 (E_RNA) where: Base-Base interactions energy: -517.839 where: short stacking energy: -201.175 Base-Backbone interact. energy: -0.184 local terms energy: -204.946533 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -719.243660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.243660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.243660 (E_RNA) where: Base-Base interactions energy: -511.259 where: short stacking energy: -201.359 Base-Backbone interact. energy: -1.712 local terms energy: -206.272613 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -58.811 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -682.733214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.733214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.733214 (E_RNA) where: Base-Base interactions energy: -479.988 where: short stacking energy: -194.659 Base-Backbone interact. energy: -1.431 local terms energy: -201.314798 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -669.268323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.268323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.268323 (E_RNA) where: Base-Base interactions energy: -468.788 where: short stacking energy: -200.107 Base-Backbone interact. energy: 0.438 local terms energy: -200.918085 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -57.272 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -629.871318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.871318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.871318 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -177.605 Base-Backbone interact. energy: -0.084 local terms energy: -187.669485 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -601.963580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.963580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.963580 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -185.698 Base-Backbone interact. energy: -0.976 local terms energy: -189.108440 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -53.912 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: 380 Temperature: 1.200000 Total energy: -560.507123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507123 (E_RNA) where: Base-Base interactions energy: -385.962 where: short stacking energy: -173.192 Base-Backbone interact. energy: 0.438 local terms energy: -174.983337 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -450.815559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.815559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.815559 (E_RNA) where: Base-Base interactions energy: -295.397 where: short stacking energy: -132.933 Base-Backbone interact. energy: -2.587 local terms energy: -152.831548 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -25.686 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: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -436.226142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.226142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.226142 (E_RNA) where: Base-Base interactions energy: -287.138 where: short stacking energy: -130.601 Base-Backbone interact. energy: -0.202 local terms energy: -148.885664 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -427.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.956926 (E_RNA) where: Base-Base interactions energy: -281.225 where: short stacking energy: -136.464 Base-Backbone interact. energy: 0.441 local terms energy: -147.172560 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -730.411254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.411254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.411254 (E_RNA) where: Base-Base interactions energy: -524.280 where: short stacking energy: -206.874 Base-Backbone interact. energy: -1.508 local terms energy: -204.623771 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -698.931017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.931017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.931017 (E_RNA) where: Base-Base interactions energy: -493.614 where: short stacking energy: -211.710 Base-Backbone interact. energy: -2.197 local terms energy: -203.120467 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -700.794939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.794939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.794939 (E_RNA) where: Base-Base interactions energy: -497.248 where: short stacking energy: -210.698 Base-Backbone interact. energy: -2.979 local terms energy: -200.568398 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -665.293628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.293628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.293628 (E_RNA) where: Base-Base interactions energy: -466.686 where: short stacking energy: -187.714 Base-Backbone interact. energy: -1.257 local terms energy: -197.350591 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -52.444 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -639.266957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.266957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.266957 (E_RNA) where: Base-Base interactions energy: -452.364 where: short stacking energy: -175.328 Base-Backbone interact. energy: -1.550 local terms energy: -185.352812 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -40.411 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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -600.714547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.714547 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -184.343 Base-Backbone interact. energy: -0.608 local terms energy: -183.420000 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -49.423 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -560.140727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.140727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140727 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -168.658 Base-Backbone interact. energy: 1.146 local terms energy: -172.858229 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.556 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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -464.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.442578 (E_RNA) where: Base-Base interactions energy: -296.778 where: short stacking energy: -133.356 Base-Backbone interact. energy: -2.207 local terms energy: -165.458426 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -448.799587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.799587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.799587 (E_RNA) where: Base-Base interactions energy: -289.169 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.139 local terms energy: -159.490915 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -18.740 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: 381 Temperature: 1.350000 Total energy: -424.631637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.631637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.631637 (E_RNA) where: Base-Base interactions energy: -285.407 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.976 local terms energy: -138.248970 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -735.731880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.731880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.731880 (E_RNA) where: Base-Base interactions energy: -517.878 where: short stacking energy: -207.039 Base-Backbone interact. energy: -0.152 local terms energy: -217.701198 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -55.373 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -688.870658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.870658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.870658 (E_RNA) where: Base-Base interactions energy: -487.847 where: short stacking energy: -215.945 Base-Backbone interact. energy: -1.067 local terms energy: -199.957012 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -688.989651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.989651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.989651 (E_RNA) where: Base-Base interactions energy: -483.702 where: short stacking energy: -195.801 Base-Backbone interact. energy: -0.528 local terms energy: -204.760493 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -685.099326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.099326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.099326 (E_RNA) where: Base-Base interactions energy: -475.065 where: short stacking energy: -183.654 Base-Backbone interact. energy: -1.399 local terms energy: -208.634946 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -53.348 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -616.473158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.473158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.473158 (E_RNA) where: Base-Base interactions energy: -432.934 where: short stacking energy: -187.654 Base-Backbone interact. energy: -0.507 local terms energy: -183.032393 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -49.655 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -620.582907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.582907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.582907 (E_RNA) where: Base-Base interactions energy: -450.850 where: short stacking energy: -180.326 Base-Backbone interact. energy: 0.100 local terms energy: -169.833014 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.659 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -568.038461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038461 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.451 local terms energy: -164.515282 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -30.367 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -459.292028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.292028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.292028 (E_RNA) where: Base-Base interactions energy: -324.018 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.962 local terms energy: -134.312164 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -426.663829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.663829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.663829 (E_RNA) where: Base-Base interactions energy: -281.456 where: short stacking energy: -133.887 Base-Backbone interact. energy: -1.378 local terms energy: -143.830742 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -426.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.584393 (E_RNA) where: Base-Base interactions energy: -292.693 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.292 local terms energy: -133.599559 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -724.130023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.130023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.130023 (E_RNA) where: Base-Base interactions energy: -516.616 where: short stacking energy: -195.129 Base-Backbone interact. energy: 0.168 local terms energy: -207.682053 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -706.480626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.480626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.480626 (E_RNA) where: Base-Base interactions energy: -486.932 where: short stacking energy: -220.350 Base-Backbone interact. energy: -1.185 local terms energy: -218.363595 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -63.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -679.833139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.833139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.833139 (E_RNA) where: Base-Base interactions energy: -477.079 where: short stacking energy: -194.537 Base-Backbone interact. energy: -1.550 local terms energy: -201.204437 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -32.985 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -679.041692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.041692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.041692 (E_RNA) where: Base-Base interactions energy: -483.369 where: short stacking energy: -202.839 Base-Backbone interact. energy: -0.667 local terms energy: -195.005582 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -636.240707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.240707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.240707 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -198.479 Base-Backbone interact. energy: -0.856 local terms energy: -197.874899 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -629.468943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.468943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.468943 (E_RNA) where: Base-Base interactions energy: -464.707 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.393 local terms energy: -164.369148 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -45.110 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: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -575.353467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.353467 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -167.321 Base-Backbone interact. energy: 2.645 local terms energy: -184.224531 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -460.810338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.810338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.810338 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -135.382 Base-Backbone interact. energy: 0.757 local terms energy: -156.126872 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.670 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -449.493396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.493396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.493396 (E_RNA) where: Base-Base interactions energy: -303.106 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.383 local terms energy: -146.003689 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -411.471767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.471767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.471767 (E_RNA) where: Base-Base interactions energy: -269.194 where: short stacking energy: -122.235 Base-Backbone interact. energy: -1.648 local terms energy: -140.630432 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -721.038262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.038262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.038262 (E_RNA) where: Base-Base interactions energy: -511.132 where: short stacking energy: -199.642 Base-Backbone interact. energy: -1.542 local terms energy: -208.364114 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -704.463737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.463737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.463737 (E_RNA) where: Base-Base interactions energy: -498.515 where: short stacking energy: -214.339 Base-Backbone interact. energy: -0.434 local terms energy: -205.514617 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -682.505877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.505877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.505877 (E_RNA) where: Base-Base interactions energy: -483.539 where: short stacking energy: -192.590 Base-Backbone interact. energy: -2.588 local terms energy: -196.379369 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -639.866269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.866269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.866269 (E_RNA) where: Base-Base interactions energy: -452.019 where: short stacking energy: -186.892 Base-Backbone interact. energy: -0.984 local terms energy: -186.862826 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -52.416 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -646.854749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.854749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.854749 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -195.300 Base-Backbone interact. energy: -1.725 local terms energy: -202.501630 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -57.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -629.641492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.641492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.641492 (E_RNA) where: Base-Base interactions energy: -454.605 where: short stacking energy: -172.499 Base-Backbone interact. energy: 0.052 local terms energy: -175.088566 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -574.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086072 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.457 local terms energy: -178.165952 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -462.509441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.509441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509441 (E_RNA) where: Base-Base interactions energy: -320.584 where: short stacking energy: -131.700 Base-Backbone interact. energy: -2.330 local terms energy: -139.595769 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -458.206245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.206245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.206245 (E_RNA) where: Base-Base interactions energy: -305.290 where: short stacking energy: -133.349 Base-Backbone interact. energy: 2.652 local terms energy: -155.569027 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -402.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.284560 (E_RNA) where: Base-Base interactions energy: -261.706 where: short stacking energy: -126.165 Base-Backbone interact. energy: 2.304 local terms energy: -142.882744 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -709.937972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.937972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.937972 (E_RNA) where: Base-Base interactions energy: -506.521 where: short stacking energy: -203.965 Base-Backbone interact. energy: -0.227 local terms energy: -203.189811 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -21.838 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -695.366592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.366592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.366592 (E_RNA) where: Base-Base interactions energy: -493.885 where: short stacking energy: -182.487 Base-Backbone interact. energy: -2.860 local terms energy: -198.622124 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -672.639979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.639979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.639979 (E_RNA) where: Base-Base interactions energy: -465.877 where: short stacking energy: -199.548 Base-Backbone interact. energy: -0.852 local terms energy: -205.910358 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -56.756 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: 385 Temperature: 1.050000 Total energy: -636.649715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.649715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.649715 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -197.531 Base-Backbone interact. energy: -0.751 local terms energy: -194.124016 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -639.829901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.829901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.829901 (E_RNA) where: Base-Base interactions energy: -449.091 where: short stacking energy: -177.427 Base-Backbone interact. energy: -0.799 local terms energy: -189.940483 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -633.628892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.628892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.628892 (E_RNA) where: Base-Base interactions energy: -467.873 where: short stacking energy: -188.913 Base-Backbone interact. energy: -0.477 local terms energy: -165.278803 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -39.351 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -567.523685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523685 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -158.108 Base-Backbone interact. energy: -1.002 local terms energy: -183.648073 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -446.525366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.525366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.525366 (E_RNA) where: Base-Base interactions energy: -302.096 where: short stacking energy: -126.579 Base-Backbone interact. energy: 3.131 local terms energy: -147.559926 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -25.721 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -415.189451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.189451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.189451 (E_RNA) where: Base-Base interactions energy: -256.493 where: short stacking energy: -105.099 Base-Backbone interact. energy: -1.893 local terms energy: -156.802851 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -20.014 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -429.085725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.085725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085725 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -118.591 Base-Backbone interact. energy: 2.878 local terms energy: -158.209464 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -714.884646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.884646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.884646 (E_RNA) where: Base-Base interactions energy: -512.080 where: short stacking energy: -186.443 Base-Backbone interact. energy: -1.554 local terms energy: -201.249843 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -58.579 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: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -707.998011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.998011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.998011 (E_RNA) where: Base-Base interactions energy: -498.968 where: short stacking energy: -203.734 Base-Backbone interact. energy: -3.425 local terms energy: -205.604407 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -49.544 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -680.213889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.213889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.213889 (E_RNA) where: Base-Base interactions energy: -477.948 where: short stacking energy: -203.787 Base-Backbone interact. energy: -0.205 local terms energy: -202.060851 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -639.216774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.216774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.216774 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -201.165 Base-Backbone interact. energy: -0.512 local terms energy: -198.444066 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -618.124296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.124296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.124296 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -175.342 Base-Backbone interact. energy: -1.351 local terms energy: -177.667988 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -603.753968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753968 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -171.933 Base-Backbone interact. energy: -1.497 local terms energy: -179.230668 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -556.685857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.685857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685857 (E_RNA) where: Base-Base interactions energy: -386.063 where: short stacking energy: -183.176 Base-Backbone interact. energy: -1.850 local terms energy: -168.772263 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -444.911592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.911592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.911592 (E_RNA) where: Base-Base interactions energy: -304.497 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.908 local terms energy: -139.506128 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -428.892591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.892591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.892591 (E_RNA) where: Base-Base interactions energy: -283.276 where: short stacking energy: -126.684 Base-Backbone interact. energy: -1.126 local terms energy: -144.490831 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -20.103 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: 386 Temperature: 1.350000 Total energy: -411.904988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.904988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.904988 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -120.654 Base-Backbone interact. energy: 2.587 local terms energy: -152.815254 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -23.911 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -721.251834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.251834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.251834 (E_RNA) where: Base-Base interactions energy: -509.475 where: short stacking energy: -194.259 Base-Backbone interact. energy: -0.461 local terms energy: -211.315660 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -53.228 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -722.668538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.668538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.668538 (E_RNA) where: Base-Base interactions energy: -509.054 where: short stacking energy: -206.857 Base-Backbone interact. energy: -1.603 local terms energy: -212.011216 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -681.813008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.813008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.813008 (E_RNA) where: Base-Base interactions energy: -472.833 where: short stacking energy: -186.796 Base-Backbone interact. energy: -0.517 local terms energy: -208.462757 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -52.708 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: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -644.308080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.308080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.308080 (E_RNA) where: Base-Base interactions energy: -456.219 where: short stacking energy: -181.927 Base-Backbone interact. energy: -0.271 local terms energy: -187.818119 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -34.998 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: 387 Temperature: 1.100000 Total energy: -618.706788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.706788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.706788 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -183.893 Base-Backbone interact. energy: 0.138 local terms energy: -199.926987 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -53.817 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -605.082086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.082086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082086 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -189.300 Base-Backbone interact. energy: 0.066 local terms energy: -183.748835 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -54.156 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -518.609140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.609140 (E_RNA) where: Base-Base interactions energy: -348.611 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.420 local terms energy: -169.577344 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -427.243016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.243016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.243016 (E_RNA) where: Base-Base interactions energy: -273.322 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.458 local terms energy: -153.462529 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -438.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.667550 (E_RNA) where: Base-Base interactions energy: -288.526 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.872 local terms energy: -149.268992 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -418.752969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.752969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.752969 (E_RNA) where: Base-Base interactions energy: -275.352 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.821 local terms energy: -142.579458 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -22.476 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -741.322582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.322582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.322582 (E_RNA) where: Base-Base interactions energy: -515.721 where: short stacking energy: -223.439 Base-Backbone interact. energy: -2.409 local terms energy: -223.193081 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -713.797343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.797343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.797343 (E_RNA) where: Base-Base interactions energy: -497.634 where: short stacking energy: -189.369 Base-Backbone interact. energy: -3.140 local terms energy: -213.023455 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -686.025998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.025998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.025998 (E_RNA) where: Base-Base interactions energy: -465.883 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.245 local terms energy: -219.897731 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -55.367 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -638.309673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.309673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.309673 (E_RNA) where: Base-Base interactions energy: -445.616 where: short stacking energy: -185.120 Base-Backbone interact. energy: -1.552 local terms energy: -191.141049 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -624.860825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.860825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.860825 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -188.442 Base-Backbone interact. energy: -1.752 local terms energy: -180.455809 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -604.860922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.860922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860922 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -193.590 Base-Backbone interact. energy: -0.356 local terms energy: -193.386875 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -524.052816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.052816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.052816 (E_RNA) where: Base-Base interactions energy: -358.653 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.030 local terms energy: -165.369235 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -430.637415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.637415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.637415 (E_RNA) where: Base-Base interactions energy: -279.630 where: short stacking energy: -125.760 Base-Backbone interact. energy: -1.038 local terms energy: -149.969465 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -411.484085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.484085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.484085 (E_RNA) where: Base-Base interactions energy: -252.672 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.770 local terms energy: -158.042780 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -413.128316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.128316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.128316 (E_RNA) where: Base-Base interactions energy: -303.051 where: short stacking energy: -131.425 Base-Backbone interact. energy: 3.970 local terms energy: -114.047520 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -736.076941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.076941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.076941 (E_RNA) where: Base-Base interactions energy: -518.627 where: short stacking energy: -221.655 Base-Backbone interact. energy: -1.343 local terms energy: -216.106287 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -711.991765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.991765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.991765 (E_RNA) where: Base-Base interactions energy: -507.534 where: short stacking energy: -208.263 Base-Backbone interact. energy: -0.222 local terms energy: -204.236385 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -672.107481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.107481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.107481 (E_RNA) where: Base-Base interactions energy: -465.169 where: short stacking energy: -205.860 Base-Backbone interact. energy: -2.544 local terms energy: -204.393904 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -635.965420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.965420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.965420 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -183.807 Base-Backbone interact. energy: 1.022 local terms energy: -191.194074 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -619.443314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.443314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.443314 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -176.251 Base-Backbone interact. energy: -1.356 local terms energy: -198.029255 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -592.239400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.239400 (E_RNA) where: Base-Base interactions energy: -409.384 where: short stacking energy: -178.800 Base-Backbone interact. energy: 1.206 local terms energy: -184.061562 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -44.188 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: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -569.618565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618565 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.400 local terms energy: -177.727543 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -50.345 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -447.835658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.835658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.835658 (E_RNA) where: Base-Base interactions energy: -295.401 where: short stacking energy: -140.741 Base-Backbone interact. energy: -0.662 local terms energy: -151.772824 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -31.696 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -422.506743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.506743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.506743 (E_RNA) where: Base-Base interactions energy: -277.257 where: short stacking energy: -133.139 Base-Backbone interact. energy: 0.919 local terms energy: -146.168896 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -25.874 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -427.067344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.067344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.067344 (E_RNA) where: Base-Base interactions energy: -273.375 where: short stacking energy: -119.065 Base-Backbone interact. energy: -1.761 local terms energy: -151.931568 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -723.072625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.072625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.072625 (E_RNA) where: Base-Base interactions energy: -499.515 where: short stacking energy: -206.697 Base-Backbone interact. energy: -1.925 local terms energy: -221.633455 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -700.919121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.919121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.919121 (E_RNA) where: Base-Base interactions energy: -501.344 where: short stacking energy: -193.187 Base-Backbone interact. energy: 0.801 local terms energy: -200.376245 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -673.353979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.353979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.353979 (E_RNA) where: Base-Base interactions energy: -462.599 where: short stacking energy: -201.110 Base-Backbone interact. energy: -0.445 local terms energy: -210.309228 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -56.030 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -663.008517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.008517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.008517 (E_RNA) where: Base-Base interactions energy: -477.168 where: short stacking energy: -199.850 Base-Backbone interact. energy: -2.299 local terms energy: -183.541014 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -606.962152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.962152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.962152 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -185.857 Base-Backbone interact. energy: 0.937 local terms energy: -172.826635 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -537.325668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325668 (E_RNA) where: Base-Base interactions energy: -369.031 where: short stacking energy: -160.720 Base-Backbone interact. energy: 0.976 local terms energy: -169.271546 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -534.054001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054001 (E_RNA) where: Base-Base interactions energy: -356.875 where: short stacking energy: -154.869 Base-Backbone interact. energy: 0.731 local terms energy: -177.910327 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -447.822051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.822051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.822051 (E_RNA) where: Base-Base interactions energy: -285.224 where: short stacking energy: -116.840 Base-Backbone interact. energy: -0.821 local terms energy: -161.776573 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -26.409 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -430.772938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.772938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.772938 (E_RNA) where: Base-Base interactions energy: -281.413 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.463 local terms energy: -148.897138 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -25.372 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -381.855464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.855464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.855464 (E_RNA) where: Base-Base interactions energy: -247.418 where: short stacking energy: -109.266 Base-Backbone interact. energy: -0.104 local terms energy: -134.334002 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.939 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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -728.772139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.772139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.772139 (E_RNA) where: Base-Base interactions energy: -509.331 where: short stacking energy: -208.753 Base-Backbone interact. energy: -1.071 local terms energy: -218.369433 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -57.558 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -705.104083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.104083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.104083 (E_RNA) where: Base-Base interactions energy: -495.167 where: short stacking energy: -196.176 Base-Backbone interact. energy: -0.556 local terms energy: -209.381014 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -678.019482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.019482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.019482 (E_RNA) where: Base-Base interactions energy: -474.498 where: short stacking energy: -200.220 Base-Backbone interact. energy: -1.033 local terms energy: -202.488897 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -645.903904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.903904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.903904 (E_RNA) where: Base-Base interactions energy: -457.523 where: short stacking energy: -181.945 Base-Backbone interact. energy: -0.088 local terms energy: -188.292574 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -41.103 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: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -609.583800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.583800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.583800 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.855 local terms energy: -177.988020 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.064 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -561.004992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004992 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -173.083 Base-Backbone interact. energy: 2.005 local terms energy: -183.975932 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -498.766968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.766968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766968 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.274 local terms energy: -156.257381 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -38.838 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -24.235 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -484.274655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.274655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.274655 (E_RNA) where: Base-Base interactions energy: -322.118 where: short stacking energy: -144.844 Base-Backbone interact. energy: -2.118 local terms energy: -160.039322 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -438.577235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.577235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.577235 (E_RNA) where: Base-Base interactions energy: -284.452 where: short stacking energy: -120.430 Base-Backbone interact. energy: 0.163 local terms energy: -154.287807 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -416.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.640390 (E_RNA) where: Base-Base interactions energy: -281.308 where: short stacking energy: -123.110 Base-Backbone interact. energy: -2.855 local terms energy: -132.477637 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -729.137163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.137163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.137163 (E_RNA) where: Base-Base interactions energy: -514.648 where: short stacking energy: -205.067 Base-Backbone interact. energy: -1.477 local terms energy: -213.011783 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -55.938 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: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -699.981836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.981836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.981836 (E_RNA) where: Base-Base interactions energy: -481.509 where: short stacking energy: -213.073 Base-Backbone interact. energy: -0.465 local terms energy: -218.007211 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -640.663128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.663128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.663128 (E_RNA) where: Base-Base interactions energy: -453.448 where: short stacking energy: -191.569 Base-Backbone interact. energy: -0.396 local terms energy: -186.819869 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -46.002 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -682.399777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.399777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.399777 (E_RNA) where: Base-Base interactions energy: -481.360 where: short stacking energy: -195.779 Base-Backbone interact. energy: -2.494 local terms energy: -198.546391 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -547.384361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.384361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.384361 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -174.650 Base-Backbone interact. energy: -0.848 local terms energy: -181.184377 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -613.117275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.117275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.117275 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -185.427 Base-Backbone interact. energy: -3.039 local terms energy: -174.041304 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -53.048 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: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -548.794038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.794038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.794038 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -151.186 Base-Backbone interact. energy: -1.024 local terms energy: -172.272300 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -497.497304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.497304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497304 (E_RNA) where: Base-Base interactions energy: -336.921 where: short stacking energy: -143.437 Base-Backbone interact. energy: -1.667 local terms energy: -158.909360 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -460.645599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.645599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.645599 (E_RNA) where: Base-Base interactions energy: -293.527 where: short stacking energy: -134.633 Base-Backbone interact. energy: -1.034 local terms energy: -166.084686 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -26.990 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: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -415.095512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.095512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.095512 (E_RNA) where: Base-Base interactions energy: -286.690 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.056 local terms energy: -128.348646 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -22.429 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -726.834235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.834235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.834235 (E_RNA) where: Base-Base interactions energy: -520.393 where: short stacking energy: -210.272 Base-Backbone interact. energy: 1.381 local terms energy: -207.822369 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -30.791 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: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -690.773397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.773397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.773397 (E_RNA) where: Base-Base interactions energy: -484.424 where: short stacking energy: -220.170 Base-Backbone interact. energy: -1.940 local terms energy: -204.409223 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -648.688086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.688086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.688086 (E_RNA) where: Base-Base interactions energy: -464.310 where: short stacking energy: -186.057 Base-Backbone interact. energy: -1.570 local terms energy: -182.807834 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -654.542885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.542885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.542885 (E_RNA) where: Base-Base interactions energy: -468.767 where: short stacking energy: -191.217 Base-Backbone interact. energy: -1.446 local terms energy: -184.329539 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -46.094 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: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -554.573789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.573789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.573789 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.020 local terms energy: -186.612284 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -578.509524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.509524 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.962 local terms energy: -193.355369 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -28.545 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -609.264206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264206 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -172.069 Base-Backbone interact. energy: -1.032 local terms energy: -175.733485 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -44.252 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: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -469.078013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.078013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.078013 (E_RNA) where: Base-Base interactions energy: -305.233 where: short stacking energy: -139.480 Base-Backbone interact. energy: -1.192 local terms energy: -162.653799 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -33.893 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -486.130041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.130041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130041 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.168 local terms energy: -154.595660 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -403.093484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.093484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.093484 (E_RNA) where: Base-Base interactions energy: -264.058 where: short stacking energy: -118.718 Base-Backbone interact. energy: 0.598 local terms energy: -139.633366 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -722.884188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.884188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.884188 (E_RNA) where: Base-Base interactions energy: -513.004 where: short stacking energy: -205.925 Base-Backbone interact. energy: 0.343 local terms energy: -210.223757 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -53.542 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: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -691.423051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.423051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.423051 (E_RNA) where: Base-Base interactions energy: -481.944 where: short stacking energy: -212.776 Base-Backbone interact. energy: -0.884 local terms energy: -208.594985 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -655.603650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.603650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.603650 (E_RNA) where: Base-Base interactions energy: -466.419 where: short stacking energy: -182.504 Base-Backbone interact. energy: -1.056 local terms energy: -188.128521 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -646.491473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.491473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.491473 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -198.661 Base-Backbone interact. energy: -1.031 local terms energy: -207.043157 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -575.375184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375184 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -175.751 Base-Backbone interact. energy: -1.234 local terms energy: -151.953109 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -36.882 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: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -558.729234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.729234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.729234 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -176.931 Base-Backbone interact. energy: -1.272 local terms energy: -182.795966 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -602.980749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.980749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.980749 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -164.489 Base-Backbone interact. energy: -1.031 local terms energy: -166.821169 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -469.076006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.076006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.076006 (E_RNA) where: Base-Base interactions energy: -308.678 where: short stacking energy: -144.931 Base-Backbone interact. energy: 1.968 local terms energy: -162.365882 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -471.544772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.544772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.544772 (E_RNA) where: Base-Base interactions energy: -326.187 where: short stacking energy: -145.416 Base-Backbone interact. energy: 0.563 local terms energy: -145.920996 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -390.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.993922 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -108.411 Base-Backbone interact. energy: 4.351 local terms energy: -137.116681 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -720.292535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.292535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.292535 (E_RNA) where: Base-Base interactions energy: -515.271 where: short stacking energy: -211.602 Base-Backbone interact. energy: -0.103 local terms energy: -204.918651 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -53.335 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -700.165123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.165123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.165123 (E_RNA) where: Base-Base interactions energy: -488.686 where: short stacking energy: -215.510 Base-Backbone interact. energy: -1.309 local terms energy: -210.169831 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -641.185985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.185985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.185985 (E_RNA) where: Base-Base interactions energy: -453.775 where: short stacking energy: -185.569 Base-Backbone interact. energy: -0.094 local terms energy: -187.316241 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -633.244407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.244407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.244407 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -194.002 Base-Backbone interact. energy: 2.404 local terms energy: -186.017997 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -613.399291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.399291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.399291 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -186.606 Base-Backbone interact. energy: -0.712 local terms energy: -186.868086 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -621.617635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.617635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.617635 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -190.779 Base-Backbone interact. energy: -1.338 local terms energy: -188.433814 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -49.628 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: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -538.629317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.629317 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -153.010 Base-Backbone interact. energy: -1.655 local terms energy: -171.327651 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -459.861777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.861777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.861777 (E_RNA) where: Base-Base interactions energy: -296.301 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.177 local terms energy: -163.384188 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -441.035649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.035649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.035649 (E_RNA) where: Base-Base interactions energy: -274.840 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.884 local terms energy: -165.311900 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -415.016303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.016303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.016303 (E_RNA) where: Base-Base interactions energy: -285.426 where: short stacking energy: -121.326 Base-Backbone interact. energy: -2.624 local terms energy: -126.965703 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -732.990774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.990774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.990774 (E_RNA) where: Base-Base interactions energy: -526.621 where: short stacking energy: -206.282 Base-Backbone interact. energy: -1.299 local terms energy: -205.070783 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -52.722 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: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -693.299925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.299925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.299925 (E_RNA) where: Base-Base interactions energy: -478.738 where: short stacking energy: -204.512 Base-Backbone interact. energy: -2.267 local terms energy: -212.294164 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -660.308115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.308115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.308115 (E_RNA) where: Base-Base interactions energy: -460.331 where: short stacking energy: -193.758 Base-Backbone interact. energy: -0.863 local terms energy: -199.113479 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -644.101354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.101354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.101354 (E_RNA) where: Base-Base interactions energy: -457.436 where: short stacking energy: -185.119 Base-Backbone interact. energy: -0.949 local terms energy: -185.716478 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -638.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.429485 (E_RNA) where: Base-Base interactions energy: -453.465 where: short stacking energy: -177.451 Base-Backbone interact. energy: -1.961 local terms energy: -183.003745 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -43.200 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -619.103654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.103654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.103654 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -189.784 Base-Backbone interact. energy: -1.007 local terms energy: -197.803767 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -543.869884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.869884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.869884 (E_RNA) where: Base-Base interactions energy: -372.262 where: short stacking energy: -158.477 Base-Backbone interact. energy: -1.772 local terms energy: -169.836006 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -41.585 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -462.231829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.231829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.231829 (E_RNA) where: Base-Base interactions energy: -304.649 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.619 local terms energy: -156.963561 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -467.665955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.665955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.665955 (E_RNA) where: Base-Base interactions energy: -302.820 where: short stacking energy: -146.296 Base-Backbone interact. energy: -1.150 local terms energy: -163.696802 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -401.518533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.518533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.518533 (E_RNA) where: Base-Base interactions energy: -260.357 where: short stacking energy: -109.963 Base-Backbone interact. energy: 1.711 local terms energy: -142.872780 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -713.970299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.970299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.970299 (E_RNA) where: Base-Base interactions energy: -507.040 where: short stacking energy: -206.028 Base-Backbone interact. energy: -0.109 local terms energy: -206.821418 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -688.612631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.612631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.612631 (E_RNA) where: Base-Base interactions energy: -485.769 where: short stacking energy: -206.755 Base-Backbone interact. energy: 1.457 local terms energy: -204.300947 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -56.588 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -678.708104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.708104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.708104 (E_RNA) where: Base-Base interactions energy: -463.666 where: short stacking energy: -200.788 Base-Backbone interact. energy: 1.917 local terms energy: -216.959254 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -33.080 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -642.144257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.144257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.144257 (E_RNA) where: Base-Base interactions energy: -453.089 where: short stacking energy: -190.564 Base-Backbone interact. energy: -0.006 local terms energy: -189.050092 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -635.197152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.197152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.197152 (E_RNA) where: Base-Base interactions energy: -456.139 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.621 local terms energy: -178.437378 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -617.244443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.244443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.244443 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -182.743 Base-Backbone interact. energy: 1.355 local terms energy: -186.152143 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -532.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.562172 (E_RNA) where: Base-Base interactions energy: -364.523 where: short stacking energy: -163.038 Base-Backbone interact. energy: -1.401 local terms energy: -166.638632 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -38.850 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -479.611811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.611811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.611811 (E_RNA) where: Base-Base interactions energy: -320.800 where: short stacking energy: -141.425 Base-Backbone interact. energy: 2.724 local terms energy: -161.535838 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -455.321398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.321398 (E_RNA) where: Base-Base interactions energy: -282.661 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.181 local terms energy: -172.478778 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -427.763565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.763565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.763565 (E_RNA) where: Base-Base interactions energy: -277.518 where: short stacking energy: -122.443 Base-Backbone interact. energy: -1.556 local terms energy: -148.689525 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -697.888975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.888975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.888975 (E_RNA) where: Base-Base interactions energy: -491.360 where: short stacking energy: -211.473 Base-Backbone interact. energy: -1.746 local terms energy: -204.783071 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -709.964798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.964798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.964798 (E_RNA) where: Base-Base interactions energy: -491.022 where: short stacking energy: -196.210 Base-Backbone interact. energy: -1.096 local terms energy: -217.846874 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -54.142 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: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -660.416494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.416494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.416494 (E_RNA) where: Base-Base interactions energy: -476.409 where: short stacking energy: -195.447 Base-Backbone interact. energy: 2.315 local terms energy: -186.322349 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -663.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.086590 (E_RNA) where: Base-Base interactions energy: -459.074 where: short stacking energy: -193.783 Base-Backbone interact. energy: 0.173 local terms energy: -204.185719 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -620.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.034650 (E_RNA) where: Base-Base interactions energy: -448.662 where: short stacking energy: -177.174 Base-Backbone interact. energy: -1.627 local terms energy: -169.745010 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -23.950 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -577.293762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293762 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.665 local terms energy: -190.872202 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -515.647585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.647585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.647585 (E_RNA) where: Base-Base interactions energy: -336.837 where: short stacking energy: -135.047 Base-Backbone interact. energy: 1.612 local terms energy: -180.422211 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -531.899709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.899709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.899709 (E_RNA) where: Base-Base interactions energy: -366.139 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.465 local terms energy: -165.296581 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -40.142 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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -428.835798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.835798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.835798 (E_RNA) where: Base-Base interactions energy: -279.583 where: short stacking energy: -115.438 Base-Backbone interact. energy: -0.860 local terms energy: -148.392871 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -403.914684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.914684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.914684 (E_RNA) where: Base-Base interactions energy: -271.166 where: short stacking energy: -111.839 Base-Backbone interact. energy: 0.113 local terms energy: -132.861429 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -694.977489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.977489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.977489 (E_RNA) where: Base-Base interactions energy: -478.540 where: short stacking energy: -210.287 Base-Backbone interact. energy: -0.934 local terms energy: -215.503516 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -707.469472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.469472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.469472 (E_RNA) where: Base-Base interactions energy: -496.543 where: short stacking energy: -192.250 Base-Backbone interact. energy: 0.922 local terms energy: -211.849233 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -662.067089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.067089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.067089 (E_RNA) where: Base-Base interactions energy: -455.321 where: short stacking energy: -177.682 Base-Backbone interact. energy: -2.097 local terms energy: -204.649766 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -51.346 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -618.143865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.143865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.143865 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -172.188 Base-Backbone interact. energy: 2.215 local terms energy: -185.100018 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -34.189 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: 399 Temperature: 1.100000 Total energy: -631.980237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.980237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.980237 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -186.796 Base-Backbone interact. energy: -1.436 local terms energy: -199.109248 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -52.577 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -609.998271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.998271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998271 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.648 local terms energy: -186.183366 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -45.702 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -510.476207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.476207 (E_RNA) where: Base-Base interactions energy: -354.454 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.608 local terms energy: -155.413836 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -494.641312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.641312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.641312 (E_RNA) where: Base-Base interactions energy: -326.030 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.783 local terms energy: -167.828234 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -421.075993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.075993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.075993 (E_RNA) where: Base-Base interactions energy: -280.115 where: short stacking energy: -134.483 Base-Backbone interact. energy: -0.049 local terms energy: -140.911526 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -420.282756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.282756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.282756 (E_RNA) where: Base-Base interactions energy: -277.636 where: short stacking energy: -118.437 Base-Backbone interact. energy: -1.176 local terms energy: -141.470440 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -727.949043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.949043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.949043 (E_RNA) where: Base-Base interactions energy: -513.146 where: short stacking energy: -209.929 Base-Backbone interact. energy: -0.111 local terms energy: -214.692297 where: bonds (distance) C4'-P energy: -36.425 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -687.358399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.358399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.358399 (E_RNA) where: Base-Base interactions energy: -475.873 where: short stacking energy: -208.416 Base-Backbone interact. energy: -1.647 local terms energy: -209.838953 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -667.796797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.796797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.796797 (E_RNA) where: Base-Base interactions energy: -489.100 where: short stacking energy: -196.481 Base-Backbone interact. energy: -1.556 local terms energy: -177.140805 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -631.045489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.045489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.045489 (E_RNA) where: Base-Base interactions energy: -451.523 where: short stacking energy: -176.661 Base-Backbone interact. energy: 1.793 local terms energy: -181.315150 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -640.386685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.386685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.386685 (E_RNA) where: Base-Base interactions energy: -451.793 where: short stacking energy: -186.735 Base-Backbone interact. energy: -2.119 local terms energy: -186.474989 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -46.905 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -589.032787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032787 (E_RNA) where: Base-Base interactions energy: -393.444 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.446 local terms energy: -195.142607 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -47.251 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: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -488.862628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.862628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.862628 (E_RNA) where: Base-Base interactions energy: -322.820 where: short stacking energy: -146.437 Base-Backbone interact. energy: -1.368 local terms energy: -164.674673 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -38.651 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -492.139443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.139443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.139443 (E_RNA) where: Base-Base interactions energy: -338.145 where: short stacking energy: -151.787 Base-Backbone interact. energy: -1.030 local terms energy: -152.963632 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -32.237 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: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -423.386300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.386300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.386300 (E_RNA) where: Base-Base interactions energy: -275.324 where: short stacking energy: -125.205 Base-Backbone interact. energy: -0.458 local terms energy: -147.604281 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -408.495419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.495419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.495419 (E_RNA) where: Base-Base interactions energy: -284.400 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.413 local terms energy: -123.682082 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -719.235122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.235122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.235122 (E_RNA) where: Base-Base interactions energy: -510.467 where: short stacking energy: -206.405 Base-Backbone interact. energy: 0.813 local terms energy: -209.580425 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -53.722 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: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -678.210697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.210697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.210697 (E_RNA) where: Base-Base interactions energy: -470.178 where: short stacking energy: -190.990 Base-Backbone interact. energy: -2.274 local terms energy: -205.758057 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -47.424 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: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -681.001657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.001657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.001657 (E_RNA) where: Base-Base interactions energy: -489.919 where: short stacking energy: -203.234 Base-Backbone interact. energy: -0.729 local terms energy: -190.353864 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -48.287 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -628.888327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.888327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.888327 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -177.975 Base-Backbone interact. energy: -0.571 local terms energy: -180.871704 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -37.651 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: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -607.361913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.361913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.361913 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -179.288 Base-Backbone interact. energy: -2.013 local terms energy: -184.989010 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -592.136794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.136794 (E_RNA) where: Base-Base interactions energy: -411.840 where: short stacking energy: -176.703 Base-Backbone interact. energy: -0.128 local terms energy: -180.168551 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -541.110912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.110912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110912 (E_RNA) where: Base-Base interactions energy: -351.212 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.447 local terms energy: -189.452023 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -455.142193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.142193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.142193 (E_RNA) where: Base-Base interactions energy: -283.715 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.107 local terms energy: -171.319994 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -453.377183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.377183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.377183 (E_RNA) where: Base-Base interactions energy: -300.550 where: short stacking energy: -132.282 Base-Backbone interact. energy: -0.230 local terms energy: -152.597479 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -420.647415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.647415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.647415 (E_RNA) where: Base-Base interactions energy: -293.978 where: short stacking energy: -133.285 Base-Backbone interact. energy: 1.375 local terms energy: -128.044166 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -706.043265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.043265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.043265 (E_RNA) where: Base-Base interactions energy: -490.187 where: short stacking energy: -208.684 Base-Backbone interact. energy: -2.482 local terms energy: -213.374504 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -717.529803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.529803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.529803 (E_RNA) where: Base-Base interactions energy: -508.601 where: short stacking energy: -203.320 Base-Backbone interact. energy: -0.646 local terms energy: -208.282695 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -645.396707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.396707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.396707 (E_RNA) where: Base-Base interactions energy: -466.398 where: short stacking energy: -186.858 Base-Backbone interact. energy: -1.293 local terms energy: -177.705746 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -668.038475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.038475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.038475 (E_RNA) where: Base-Base interactions energy: -462.712 where: short stacking energy: -186.127 Base-Backbone interact. energy: -2.000 local terms energy: -203.326168 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -608.802009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.802009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.802009 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.503 local terms energy: -182.592016 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -539.564814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564814 (E_RNA) where: Base-Base interactions energy: -356.021 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.349 local terms energy: -183.194049 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -500.066947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.066947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.066947 (E_RNA) where: Base-Base interactions energy: -332.004 where: short stacking energy: -149.696 Base-Backbone interact. energy: -1.270 local terms energy: -166.792642 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -431.611316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.611316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.611316 (E_RNA) where: Base-Base interactions energy: -288.445 where: short stacking energy: -132.736 Base-Backbone interact. energy: 0.350 local terms energy: -143.516829 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -458.088687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.088687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.088687 (E_RNA) where: Base-Base interactions energy: -310.407 where: short stacking energy: -139.740 Base-Backbone interact. energy: -1.230 local terms energy: -146.452360 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -427.607197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.607197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.607197 (E_RNA) where: Base-Base interactions energy: -271.405 where: short stacking energy: -114.446 Base-Backbone interact. energy: -1.123 local terms energy: -155.079492 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -27.190 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: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -691.923434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.923434 (E_RNA) where: Base-Base interactions energy: -488.412 where: short stacking energy: -205.655 Base-Backbone interact. energy: -1.490 local terms energy: -202.021218 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -715.335280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.335280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.335280 (E_RNA) where: Base-Base interactions energy: -519.899 where: short stacking energy: -200.523 Base-Backbone interact. energy: -0.874 local terms energy: -194.563140 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -51.525 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -657.813617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.813617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.813617 (E_RNA) where: Base-Base interactions energy: -466.340 where: short stacking energy: -186.825 Base-Backbone interact. energy: -2.145 local terms energy: -189.328423 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -42.387 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: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -653.950754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.950754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.950754 (E_RNA) where: Base-Base interactions energy: -458.207 where: short stacking energy: -193.493 Base-Backbone interact. energy: -1.626 local terms energy: -194.117664 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -54.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -634.271243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.271243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.271243 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -180.695 Base-Backbone interact. energy: -0.629 local terms energy: -195.513114 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -41.963 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -53.282 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: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -517.409886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409886 (E_RNA) where: Base-Base interactions energy: -356.928 where: short stacking energy: -167.440 Base-Backbone interact. energy: 1.495 local terms energy: -161.976367 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -41.456 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -505.831134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.831134 (E_RNA) where: Base-Base interactions energy: -339.856 where: short stacking energy: -168.507 Base-Backbone interact. energy: 0.604 local terms energy: -166.579927 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -501.348618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.348618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.348618 (E_RNA) where: Base-Base interactions energy: -341.194 where: short stacking energy: -157.628 Base-Backbone interact. energy: -1.033 local terms energy: -159.121716 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -462.667962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.667962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.667962 (E_RNA) where: Base-Base interactions energy: -305.060 where: short stacking energy: -145.449 Base-Backbone interact. energy: 0.322 local terms energy: -157.930899 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -25.160 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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -445.540219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.540219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.540219 (E_RNA) where: Base-Base interactions energy: -293.004 where: short stacking energy: -132.793 Base-Backbone interact. energy: -0.407 local terms energy: -152.129488 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -22.076 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -726.203865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.203865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.203865 (E_RNA) where: Base-Base interactions energy: -513.195 where: short stacking energy: -208.611 Base-Backbone interact. energy: -0.135 local terms energy: -212.873805 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -57.195 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -682.195468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.195468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.195468 (E_RNA) where: Base-Base interactions energy: -474.517 where: short stacking energy: -197.395 Base-Backbone interact. energy: -1.089 local terms energy: -206.589465 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -651.695536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.695536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.695536 (E_RNA) where: Base-Base interactions energy: -457.896 where: short stacking energy: -178.402 Base-Backbone interact. energy: -1.427 local terms energy: -192.373093 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -642.335218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.335218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.335218 (E_RNA) where: Base-Base interactions energy: -476.487 where: short stacking energy: -179.546 Base-Backbone interact. energy: -1.080 local terms energy: -164.768338 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -632.044287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.044287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.044287 (E_RNA) where: Base-Base interactions energy: -447.859 where: short stacking energy: -190.310 Base-Backbone interact. energy: -0.895 local terms energy: -183.289928 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -520.196114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.196114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.196114 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -176.764 Base-Backbone interact. energy: -0.062 local terms energy: -164.620439 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -36.993 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -520.814851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.814851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.814851 (E_RNA) where: Base-Base interactions energy: -352.918 where: short stacking energy: -152.371 Base-Backbone interact. energy: -1.298 local terms energy: -166.598354 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -469.970291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.970291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.970291 (E_RNA) where: Base-Base interactions energy: -312.734 where: short stacking energy: -152.602 Base-Backbone interact. energy: -1.010 local terms energy: -156.226423 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -431.337260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.337260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.337260 (E_RNA) where: Base-Base interactions energy: -282.491 where: short stacking energy: -121.560 Base-Backbone interact. energy: -1.321 local terms energy: -147.525091 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -410.383131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.383131 (E_RNA) where: Base-Base interactions energy: -272.825 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.306 local terms energy: -137.251867 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -723.759786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.759786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.759786 (E_RNA) where: Base-Base interactions energy: -513.305 where: short stacking energy: -201.787 Base-Backbone interact. energy: -0.919 local terms energy: -209.536650 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -685.566343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.566343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.566343 (E_RNA) where: Base-Base interactions energy: -470.021 where: short stacking energy: -194.404 Base-Backbone interact. energy: -1.314 local terms energy: -214.231106 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -54.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -675.238408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.238408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.238408 (E_RNA) where: Base-Base interactions energy: -472.335 where: short stacking energy: -198.872 Base-Backbone interact. energy: -2.508 local terms energy: -200.395290 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -51.677 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -648.169687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.169687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.169687 (E_RNA) where: Base-Base interactions energy: -467.155 where: short stacking energy: -184.263 Base-Backbone interact. energy: 5.392 local terms energy: -186.407228 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -640.793935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.793935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.793935 (E_RNA) where: Base-Base interactions energy: -440.115 where: short stacking energy: -179.782 Base-Backbone interact. energy: -0.908 local terms energy: -199.770621 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -46.655 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -556.662661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662661 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -159.926 Base-Backbone interact. energy: -1.271 local terms energy: -181.161823 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -35.660 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -476.028067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.028067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.028067 (E_RNA) where: Base-Base interactions energy: -332.151 where: short stacking energy: -143.621 Base-Backbone interact. energy: 6.631 local terms energy: -150.507632 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -27.752 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: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -524.205303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.205303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.205303 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -157.730 Base-Backbone interact. energy: -3.132 local terms energy: -164.097880 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -465.059119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.059119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.059119 (E_RNA) where: Base-Base interactions energy: -304.953 where: short stacking energy: -140.562 Base-Backbone interact. energy: -1.963 local terms energy: -158.143670 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -34.170 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: 405 Temperature: 1.350000 Total energy: -385.220061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.220061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.220061 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -112.655 Base-Backbone interact. energy: -1.412 local terms energy: -132.603519 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -726.909978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.909978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.909978 (E_RNA) where: Base-Base interactions energy: -514.124 where: short stacking energy: -203.768 Base-Backbone interact. energy: -0.846 local terms energy: -211.940533 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -675.674057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.674057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.674057 (E_RNA) where: Base-Base interactions energy: -475.696 where: short stacking energy: -177.502 Base-Backbone interact. energy: -1.597 local terms energy: -198.380911 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -682.463517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.463517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.463517 (E_RNA) where: Base-Base interactions energy: -472.611 where: short stacking energy: -188.968 Base-Backbone interact. energy: -1.686 local terms energy: -208.166618 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -48.470 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: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -628.587965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.587965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.587965 (E_RNA) where: Base-Base interactions energy: -442.703 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.178 local terms energy: -185.706485 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -628.804830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.804830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.804830 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -181.431 Base-Backbone interact. energy: -0.878 local terms energy: -184.824568 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -38.401 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -50.439 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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -543.478573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478573 (E_RNA) where: Base-Base interactions energy: -359.443 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.252 local terms energy: -183.783725 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -546.469570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.469570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.469570 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -146.556 Base-Backbone interact. energy: 1.082 local terms energy: -167.300230 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -520.310584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.310584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.310584 (E_RNA) where: Base-Base interactions energy: -352.772 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.367 local terms energy: -167.171501 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -454.237830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.237830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.237830 (E_RNA) where: Base-Base interactions energy: -297.581 where: short stacking energy: -129.817 Base-Backbone interact. energy: 0.115 local terms energy: -156.771504 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -423.855774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.855774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.855774 (E_RNA) where: Base-Base interactions energy: -284.336 where: short stacking energy: -128.774 Base-Backbone interact. energy: 5.061 local terms energy: -144.580595 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -719.913266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.913266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.913266 (E_RNA) where: Base-Base interactions energy: -506.846 where: short stacking energy: -202.747 Base-Backbone interact. energy: -1.270 local terms energy: -211.797452 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -53.497 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -706.672424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.672424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.672424 (E_RNA) where: Base-Base interactions energy: -497.268 where: short stacking energy: -204.493 Base-Backbone interact. energy: 1.636 local terms energy: -211.040942 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -671.963088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.963088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.963088 (E_RNA) where: Base-Base interactions energy: -465.739 where: short stacking energy: -197.537 Base-Backbone interact. energy: -0.651 local terms energy: -205.573438 where: bonds (distance) C4'-P energy: -38.164 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -639.842767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.842767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.842767 (E_RNA) where: Base-Base interactions energy: -457.719 where: short stacking energy: -193.982 Base-Backbone interact. energy: 0.704 local terms energy: -182.827809 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -627.149044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.149044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.149044 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -183.817 Base-Backbone interact. energy: 1.245 local terms energy: -185.301541 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -23.230 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -567.851443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.851443 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -181.216 Base-Backbone interact. energy: -0.394 local terms energy: -171.391333 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -47.628 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: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -537.827284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.827284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.827284 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -177.945 Base-Backbone interact. energy: -1.121 local terms energy: -169.999662 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -525.754163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.754163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.754163 (E_RNA) where: Base-Base interactions energy: -355.963 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.669 local terms energy: -169.121316 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -452.729042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.729042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.729042 (E_RNA) where: Base-Base interactions energy: -303.217 where: short stacking energy: -130.474 Base-Backbone interact. energy: -1.154 local terms energy: -148.357960 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -431.086880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.086880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.086880 (E_RNA) where: Base-Base interactions energy: -281.601 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.863 local terms energy: -148.623361 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -704.666146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.666146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.666146 (E_RNA) where: Base-Base interactions energy: -499.600 where: short stacking energy: -197.666 Base-Backbone interact. energy: -0.965 local terms energy: -204.100765 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -34.454 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: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -702.516020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.516020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.516020 (E_RNA) where: Base-Base interactions energy: -498.650 where: short stacking energy: -198.148 Base-Backbone interact. energy: -1.257 local terms energy: -202.608283 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -688.385639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.385639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.385639 (E_RNA) where: Base-Base interactions energy: -479.370 where: short stacking energy: -210.105 Base-Backbone interact. energy: -1.227 local terms energy: -207.788932 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -651.367892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.367892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.367892 (E_RNA) where: Base-Base interactions energy: -467.235 where: short stacking energy: -185.359 Base-Backbone interact. energy: -2.087 local terms energy: -182.046473 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -619.473148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.473148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.473148 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -172.038 Base-Backbone interact. energy: 1.169 local terms energy: -172.786975 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -562.509701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509701 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.646 local terms energy: -180.551175 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -37.369 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -501.668149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.668149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.668149 (E_RNA) where: Base-Base interactions energy: -329.827 where: short stacking energy: -143.943 Base-Backbone interact. energy: 2.193 local terms energy: -174.034471 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -522.680114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.680114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.680114 (E_RNA) where: Base-Base interactions energy: -352.261 where: short stacking energy: -155.693 Base-Backbone interact. energy: 0.047 local terms energy: -170.466038 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -453.471462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.471462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471462 (E_RNA) where: Base-Base interactions energy: -305.865 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.674 local terms energy: -146.933076 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -439.729772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.729772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.729772 (E_RNA) where: Base-Base interactions energy: -285.392 where: short stacking energy: -112.848 Base-Backbone interact. energy: -1.047 local terms energy: -153.290369 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -745.251535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.251535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.251535 (E_RNA) where: Base-Base interactions energy: -527.181 where: short stacking energy: -212.200 Base-Backbone interact. energy: -1.061 local terms energy: -217.009735 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -699.486300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.486300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.486300 (E_RNA) where: Base-Base interactions energy: -498.316 where: short stacking energy: -191.040 Base-Backbone interact. energy: 0.313 local terms energy: -201.483411 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -655.296881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.296881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.296881 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -192.891 Base-Backbone interact. energy: -0.491 local terms energy: -207.993301 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -639.665768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.665768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.665768 (E_RNA) where: Base-Base interactions energy: -457.104 where: short stacking energy: -183.824 Base-Backbone interact. energy: -0.015 local terms energy: -182.546519 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -45.680 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: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -620.116766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.116766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.116766 (E_RNA) where: Base-Base interactions energy: -446.395 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.723 local terms energy: -172.999407 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -42.717 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -585.524788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.524788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.524788 (E_RNA) where: Base-Base interactions energy: -395.603 where: short stacking energy: -177.115 Base-Backbone interact. energy: -1.511 local terms energy: -188.411166 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -460.616754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.616754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.616754 (E_RNA) where: Base-Base interactions energy: -303.098 where: short stacking energy: -145.638 Base-Backbone interact. energy: 0.300 local terms energy: -157.818460 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -21.650 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -530.228898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228898 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.807 local terms energy: -176.692930 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -41.111 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -448.128792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.128792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.128792 (E_RNA) where: Base-Base interactions energy: -289.800 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.429 local terms energy: -157.900049 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.329 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -428.381027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.381027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.381027 (E_RNA) where: Base-Base interactions energy: -282.144 where: short stacking energy: -113.698 Base-Backbone interact. energy: 3.137 local terms energy: -149.374084 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -742.547489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.547489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.547489 (E_RNA) where: Base-Base interactions energy: -525.130 where: short stacking energy: -216.683 Base-Backbone interact. energy: -0.470 local terms energy: -216.947220 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -704.548945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.548945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.548945 (E_RNA) where: Base-Base interactions energy: -493.389 where: short stacking energy: -188.055 Base-Backbone interact. energy: -2.557 local terms energy: -208.603287 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -670.884707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.884707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.884707 (E_RNA) where: Base-Base interactions energy: -466.530 where: short stacking energy: -195.476 Base-Backbone interact. energy: -0.781 local terms energy: -203.574034 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -634.080951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.080951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.080951 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -181.643 Base-Backbone interact. energy: -0.417 local terms energy: -185.943572 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -37.040 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -587.306585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.306585 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -173.595 Base-Backbone interact. energy: -3.075 local terms energy: -172.831348 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.369 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -599.387790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387790 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -184.157 Base-Backbone interact. energy: -2.025 local terms energy: -169.845945 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -48.380 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -532.131227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131227 (E_RNA) where: Base-Base interactions energy: -355.271 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.605 local terms energy: -176.255376 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -447.263767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.263767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.263767 (E_RNA) where: Base-Base interactions energy: -306.346 where: short stacking energy: -133.178 Base-Backbone interact. energy: -1.468 local terms energy: -139.450099 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -23.798 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -482.367003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.367003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.367003 (E_RNA) where: Base-Base interactions energy: -338.424 where: short stacking energy: -149.746 Base-Backbone interact. energy: -1.069 local terms energy: -142.873893 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -36.249 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -14.530 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -418.749613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.749613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.749613 (E_RNA) where: Base-Base interactions energy: -271.853 where: short stacking energy: -128.610 Base-Backbone interact. energy: -0.501 local terms energy: -146.396257 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -750.071039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.071039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.071039 (E_RNA) where: Base-Base interactions energy: -516.099 where: short stacking energy: -209.578 Base-Backbone interact. energy: -0.649 local terms energy: -233.322856 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -60.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -714.534317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.534317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.534317 (E_RNA) where: Base-Base interactions energy: -515.692 where: short stacking energy: -204.474 Base-Backbone interact. energy: -0.497 local terms energy: -198.345172 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -687.012156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.012156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.012156 (E_RNA) where: Base-Base interactions energy: -489.204 where: short stacking energy: -210.928 Base-Backbone interact. energy: -1.840 local terms energy: -195.968902 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -625.328181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.328181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.328181 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -188.674 Base-Backbone interact. energy: -0.869 local terms energy: -188.584984 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -43.982 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: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -607.855039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.855039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855039 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -189.476 Base-Backbone interact. energy: -0.139 local terms energy: -176.280646 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -43.002 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -578.842784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.842784 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -179.336 Base-Backbone interact. energy: -1.222 local terms energy: -181.110216 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -522.363090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.363090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.363090 (E_RNA) where: Base-Base interactions energy: -346.093 where: short stacking energy: -153.030 Base-Backbone interact. energy: 1.467 local terms energy: -177.736803 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -37.470 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: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -450.016839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.016839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.016839 (E_RNA) where: Base-Base interactions energy: -279.375 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.204 local terms energy: -170.438077 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -455.874189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.874189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.874189 (E_RNA) where: Base-Base interactions energy: -295.997 where: short stacking energy: -126.030 Base-Backbone interact. energy: -2.113 local terms energy: -157.764884 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -423.650223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.650223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.650223 (E_RNA) where: Base-Base interactions energy: -281.216 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.694 local terms energy: -141.740725 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -711.581544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.581544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.581544 (E_RNA) where: Base-Base interactions energy: -508.520 where: short stacking energy: -203.226 Base-Backbone interact. energy: -1.649 local terms energy: -201.412095 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -728.046635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.046635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.046635 (E_RNA) where: Base-Base interactions energy: -507.072 where: short stacking energy: -211.345 Base-Backbone interact. energy: -1.059 local terms energy: -219.916445 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -672.582701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.582701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.582701 (E_RNA) where: Base-Base interactions energy: -470.747 where: short stacking energy: -210.084 Base-Backbone interact. energy: 0.343 local terms energy: -202.178761 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -649.380252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.380252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.380252 (E_RNA) where: Base-Base interactions energy: -458.006 where: short stacking energy: -185.061 Base-Backbone interact. energy: 0.151 local terms energy: -191.525380 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -604.750617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.750617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.750617 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -180.545 Base-Backbone interact. energy: -1.443 local terms energy: -189.731841 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -28.137 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: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -594.200847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200847 (E_RNA) where: Base-Base interactions energy: -411.359 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.875 local terms energy: -181.967059 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -46.118 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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -543.030429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.030429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030429 (E_RNA) where: Base-Base interactions energy: -350.624 where: short stacking energy: -163.627 Base-Backbone interact. energy: -1.610 local terms energy: -190.796276 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -467.916744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.916744 (E_RNA) where: Base-Base interactions energy: -303.930 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.188 local terms energy: -163.798474 where: bonds (distance) C4'-P energy: -37.743 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -33.495 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -467.649697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.649697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649697 (E_RNA) where: Base-Base interactions energy: -329.704 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.857 local terms energy: -137.088859 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -402.189221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.189221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.189221 (E_RNA) where: Base-Base interactions energy: -262.035 where: short stacking energy: -110.694 Base-Backbone interact. energy: -1.378 local terms energy: -138.776178 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -723.923348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.923348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.923348 (E_RNA) where: Base-Base interactions energy: -510.855 where: short stacking energy: -210.461 Base-Backbone interact. energy: -0.150 local terms energy: -212.918384 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -694.051857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.051857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.051857 (E_RNA) where: Base-Base interactions energy: -482.362 where: short stacking energy: -205.140 Base-Backbone interact. energy: 1.117 local terms energy: -212.807395 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -662.764224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.764224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.764224 (E_RNA) where: Base-Base interactions energy: -474.178 where: short stacking energy: -188.785 Base-Backbone interact. energy: -2.152 local terms energy: -186.434877 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -640.340703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.340703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340703 (E_RNA) where: Base-Base interactions energy: -461.868 where: short stacking energy: -181.617 Base-Backbone interact. energy: 1.111 local terms energy: -179.584065 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.204 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -609.183279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183279 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -172.730 Base-Backbone interact. energy: -1.585 local terms energy: -188.319412 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -43.273 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: 413 Temperature: 1.150000 Total energy: -548.003513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003513 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.117 local terms energy: -173.117092 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -42.408 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -525.299524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299524 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.965 local terms energy: -161.315114 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -32.974 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -496.530301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.530301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.530301 (E_RNA) where: Base-Base interactions energy: -313.360 where: short stacking energy: -142.976 Base-Backbone interact. energy: -1.252 local terms energy: -181.918234 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -27.304 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -456.602817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.602817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.602817 (E_RNA) where: Base-Base interactions energy: -315.064 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.212 local terms energy: -141.327212 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -394.500480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.500480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.500480 (E_RNA) where: Base-Base interactions energy: -261.040 where: short stacking energy: -126.844 Base-Backbone interact. energy: -1.057 local terms energy: -132.402944 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -714.730833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.730833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.730833 (E_RNA) where: Base-Base interactions energy: -511.913 where: short stacking energy: -218.497 Base-Backbone interact. energy: -1.035 local terms energy: -201.782522 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -717.837618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.837618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.837618 (E_RNA) where: Base-Base interactions energy: -500.165 where: short stacking energy: -214.760 Base-Backbone interact. energy: -1.906 local terms energy: -215.765965 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -695.232373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.232373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.232373 (E_RNA) where: Base-Base interactions energy: -486.564 where: short stacking energy: -203.399 Base-Backbone interact. energy: -1.350 local terms energy: -207.318439 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -58.419 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -637.682638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.682638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.682638 (E_RNA) where: Base-Base interactions energy: -451.002 where: short stacking energy: -181.616 Base-Backbone interact. energy: -1.274 local terms energy: -185.407215 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -622.867486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.867486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.867486 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -181.945 Base-Backbone interact. energy: -1.368 local terms energy: -187.752551 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -49.463 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -567.520288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520288 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -183.626 Base-Backbone interact. energy: 0.347 local terms energy: -185.634312 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -44.973 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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -514.769063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.769063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.769063 (E_RNA) where: Base-Base interactions energy: -349.612 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.463 local terms energy: -164.694108 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -508.199811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.199811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.199811 (E_RNA) where: Base-Base interactions energy: -344.255 where: short stacking energy: -154.892 Base-Backbone interact. energy: 0.478 local terms energy: -164.423093 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -27.741 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -455.361768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.361768 (E_RNA) where: Base-Base interactions energy: -304.649 where: short stacking energy: -135.973 Base-Backbone interact. energy: 2.381 local terms energy: -153.093370 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -414.843970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.843970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.843970 (E_RNA) where: Base-Base interactions energy: -277.111 where: short stacking energy: -110.246 Base-Backbone interact. energy: 0.378 local terms energy: -138.110810 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -16.694 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -733.844779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.844779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.844779 (E_RNA) where: Base-Base interactions energy: -519.630 where: short stacking energy: -216.636 Base-Backbone interact. energy: 0.891 local terms energy: -215.105693 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -58.928 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -708.773260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.773260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.773260 (E_RNA) where: Base-Base interactions energy: -489.812 where: short stacking energy: -212.317 Base-Backbone interact. energy: -3.438 local terms energy: -215.522421 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -57.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -691.665569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.665569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.665569 (E_RNA) where: Base-Base interactions energy: -480.486 where: short stacking energy: -195.807 Base-Backbone interact. energy: -0.961 local terms energy: -210.218349 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -59.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -639.062568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.062568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.062568 (E_RNA) where: Base-Base interactions energy: -449.899 where: short stacking energy: -189.213 Base-Backbone interact. energy: -2.356 local terms energy: -186.807967 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -47.763 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -591.382870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382870 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -164.825 Base-Backbone interact. energy: -2.165 local terms energy: -175.326402 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -43.791 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -553.423398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423398 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -167.768 Base-Backbone interact. energy: -1.052 local terms energy: -185.642190 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -516.993933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.993933 (E_RNA) where: Base-Base interactions energy: -336.171 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.959 local terms energy: -179.863551 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -480.959192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.959192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.959192 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -132.558 Base-Backbone interact. energy: -0.957 local terms energy: -170.956913 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -440.747323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.747323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.747323 (E_RNA) where: Base-Base interactions energy: -285.005 where: short stacking energy: -137.319 Base-Backbone interact. energy: 0.787 local terms energy: -156.529857 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -24.092 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -431.227329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.227329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.227329 (E_RNA) where: Base-Base interactions energy: -280.221 where: short stacking energy: -113.659 Base-Backbone interact. energy: 0.968 local terms energy: -151.974441 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -723.245724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.245724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.245724 (E_RNA) where: Base-Base interactions energy: -507.485 where: short stacking energy: -218.502 Base-Backbone interact. energy: -1.063 local terms energy: -214.698348 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -714.279671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.279671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.279671 (E_RNA) where: Base-Base interactions energy: -507.325 where: short stacking energy: -215.872 Base-Backbone interact. energy: -0.800 local terms energy: -206.154254 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -683.942961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.942961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.942961 (E_RNA) where: Base-Base interactions energy: -478.450 where: short stacking energy: -195.438 Base-Backbone interact. energy: 1.237 local terms energy: -206.730009 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -53.530 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: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -639.832198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.832198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.832198 (E_RNA) where: Base-Base interactions energy: -462.122 where: short stacking energy: -176.730 Base-Backbone interact. energy: -1.405 local terms energy: -176.304698 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -26.207 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: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -613.780327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.780327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780327 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.289 local terms energy: -192.629412 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -45.049 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: 416 Temperature: 1.150000 Total energy: -537.201972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.201972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.201972 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.623 local terms energy: -155.880440 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -530.082732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.082732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082732 (E_RNA) where: Base-Base interactions energy: -357.077 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.601 local terms energy: -172.404672 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -31.352 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -483.543946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.543946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.543946 (E_RNA) where: Base-Base interactions energy: -329.016 where: short stacking energy: -139.646 Base-Backbone interact. energy: -0.793 local terms energy: -153.734798 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -33.953 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: 416 Temperature: 1.300000 Total energy: -438.670642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.670642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.670642 (E_RNA) where: Base-Base interactions energy: -284.510 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.229 local terms energy: -153.931261 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -426.895573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.895573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.895573 (E_RNA) where: Base-Base interactions energy: -283.229 where: short stacking energy: -129.141 Base-Backbone interact. energy: -0.425 local terms energy: -143.241328 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -726.380982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.380982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.380982 (E_RNA) where: Base-Base interactions energy: -501.496 where: short stacking energy: -217.122 Base-Backbone interact. energy: -0.764 local terms energy: -224.121052 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -62.362 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -709.876055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.876055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.876055 (E_RNA) where: Base-Base interactions energy: -491.294 where: short stacking energy: -205.869 Base-Backbone interact. energy: -0.543 local terms energy: -218.038953 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -60.819 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -688.796300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.796300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.796300 (E_RNA) where: Base-Base interactions energy: -479.518 where: short stacking energy: -193.395 Base-Backbone interact. energy: -0.932 local terms energy: -208.346758 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -53.145 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -602.327214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.327214 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -184.564 Base-Backbone interact. energy: 0.645 local terms energy: -183.298978 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -616.539407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.539407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.539407 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -180.335 Base-Backbone interact. energy: -2.021 local terms energy: -170.159106 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -44.611 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -534.071983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.071983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.071983 (E_RNA) where: Base-Base interactions energy: -365.885 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.844 local terms energy: -167.342364 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -533.622891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.622891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.622891 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.385 local terms energy: -162.988273 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -39.145 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: 417 Temperature: 1.250000 Total energy: -450.398546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.398546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.398546 (E_RNA) where: Base-Base interactions energy: -286.080 where: short stacking energy: -125.711 Base-Backbone interact. energy: -0.607 local terms energy: -163.711324 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -433.648860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.648860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.648860 (E_RNA) where: Base-Base interactions energy: -282.200 where: short stacking energy: -123.718 Base-Backbone interact. energy: -1.823 local terms energy: -149.626204 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -419.388380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.388380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.388380 (E_RNA) where: Base-Base interactions energy: -262.522 where: short stacking energy: -112.120 Base-Backbone interact. energy: 0.442 local terms energy: -157.308678 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -722.156862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.156862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.156862 (E_RNA) where: Base-Base interactions energy: -514.541 where: short stacking energy: -209.166 Base-Backbone interact. energy: -0.299 local terms energy: -207.317029 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -61.680 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -714.427818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.427818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.427818 (E_RNA) where: Base-Base interactions energy: -493.849 where: short stacking energy: -209.270 Base-Backbone interact. energy: -1.311 local terms energy: -219.267897 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -701.499238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.499238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.499238 (E_RNA) where: Base-Base interactions energy: -489.986 where: short stacking energy: -199.422 Base-Backbone interact. energy: -0.879 local terms energy: -210.634132 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -621.367813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.367813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.367813 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -184.672 Base-Backbone interact. energy: -0.870 local terms energy: -193.118517 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -634.208159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.208159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.208159 (E_RNA) where: Base-Base interactions energy: -438.316 where: short stacking energy: -184.516 Base-Backbone interact. energy: -0.497 local terms energy: -195.394898 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -29.528 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.165212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165212 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -152.050 Base-Backbone interact. energy: -1.483 local terms energy: -181.429168 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -36.498 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -510.256061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.256061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.256061 (E_RNA) where: Base-Base interactions energy: -336.346 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.099 local terms energy: -173.811250 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -442.385507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.385507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.385507 (E_RNA) where: Base-Base interactions energy: -284.833 where: short stacking energy: -125.870 Base-Backbone interact. energy: -1.086 local terms energy: -156.465860 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -437.875436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.875436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.875436 (E_RNA) where: Base-Base interactions energy: -293.205 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.291 local terms energy: -144.379735 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -423.077208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.077208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.077208 (E_RNA) where: Base-Base interactions energy: -274.506 where: short stacking energy: -127.651 Base-Backbone interact. energy: -1.021 local terms energy: -147.550176 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -735.098735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.098735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.098735 (E_RNA) where: Base-Base interactions energy: -513.447 where: short stacking energy: -225.681 Base-Backbone interact. energy: -1.246 local terms energy: -220.406082 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -63.649 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: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -701.145072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.145072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.145072 (E_RNA) where: Base-Base interactions energy: -482.399 where: short stacking energy: -205.689 Base-Backbone interact. energy: -1.009 local terms energy: -217.737338 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -683.907793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.907793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.907793 (E_RNA) where: Base-Base interactions energy: -478.342 where: short stacking energy: -210.136 Base-Backbone interact. energy: -1.507 local terms energy: -204.058360 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -58.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -640.936409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.936409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.936409 (E_RNA) where: Base-Base interactions energy: -454.772 where: short stacking energy: -181.217 Base-Backbone interact. energy: -1.230 local terms energy: -184.934752 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -592.756349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.756349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756349 (E_RNA) where: Base-Base interactions energy: -408.826 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.681 local terms energy: -183.249263 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -576.846464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846464 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -171.634 Base-Backbone interact. energy: 0.002 local terms energy: -161.204487 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -37.899 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: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -495.204374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.204374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204374 (E_RNA) where: Base-Base interactions energy: -331.846 where: short stacking energy: -143.260 Base-Backbone interact. energy: -1.049 local terms energy: -162.309309 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -30.558 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: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -477.854713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.854713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.854713 (E_RNA) where: Base-Base interactions energy: -305.803 where: short stacking energy: -140.291 Base-Backbone interact. energy: -1.143 local terms energy: -170.909007 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -34.684 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: 419 Temperature: 1.300000 Total energy: -456.815475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.815475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.815475 (E_RNA) where: Base-Base interactions energy: -335.890 where: short stacking energy: -136.723 Base-Backbone interact. energy: 5.339 local terms energy: -126.264302 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -21.872 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -416.566446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.566446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.566446 (E_RNA) where: Base-Base interactions energy: -276.966 where: short stacking energy: -116.255 Base-Backbone interact. energy: -1.807 local terms energy: -137.793237 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -718.482541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.482541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.482541 (E_RNA) where: Base-Base interactions energy: -497.234 where: short stacking energy: -211.869 Base-Backbone interact. energy: -0.332 local terms energy: -220.916436 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -60.398 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -724.752019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.752019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.752019 (E_RNA) where: Base-Base interactions energy: -503.346 where: short stacking energy: -224.433 Base-Backbone interact. energy: -2.243 local terms energy: -219.163417 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -680.773655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.773655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.773655 (E_RNA) where: Base-Base interactions energy: -482.336 where: short stacking energy: -211.257 Base-Backbone interact. energy: -1.062 local terms energy: -197.375425 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -59.401 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: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -619.849473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.849473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.849473 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -183.329 Base-Backbone interact. energy: -1.493 local terms energy: -184.924646 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -603.807688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807688 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -178.345 Base-Backbone interact. energy: 1.604 local terms energy: -189.921239 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -585.740195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.740195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.740195 (E_RNA) where: Base-Base interactions energy: -402.139 where: short stacking energy: -165.357 Base-Backbone interact. energy: -1.197 local terms energy: -182.404881 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -498.219893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.219893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.219893 (E_RNA) where: Base-Base interactions energy: -348.850 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.923 local terms energy: -148.446575 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -472.126272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.126272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.126272 (E_RNA) where: Base-Base interactions energy: -300.491 where: short stacking energy: -133.185 Base-Backbone interact. energy: 0.313 local terms energy: -171.948463 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -31.680 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -419.385147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.385147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.385147 (E_RNA) where: Base-Base interactions energy: -282.582 where: short stacking energy: -121.451 Base-Backbone interact. energy: -1.017 local terms energy: -135.785678 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -414.721212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.721212 (E_RNA) where: Base-Base interactions energy: -272.350 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.665 local terms energy: -141.706761 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -728.236665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.236665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.236665 (E_RNA) where: Base-Base interactions energy: -505.568 where: short stacking energy: -216.578 Base-Backbone interact. energy: -0.743 local terms energy: -221.925090 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -46.008 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -710.297570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.297570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.297570 (E_RNA) where: Base-Base interactions energy: -492.144 where: short stacking energy: -202.852 Base-Backbone interact. energy: -2.705 local terms energy: -215.448374 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -58.783 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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -671.831545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.831545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.831545 (E_RNA) where: Base-Base interactions energy: -459.102 where: short stacking energy: -197.072 Base-Backbone interact. energy: -1.104 local terms energy: -211.625914 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -56.072 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -613.331333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.331333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.331333 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -173.933 Base-Backbone interact. energy: -1.031 local terms energy: -184.755068 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -616.442537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.442537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.442537 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -186.260 Base-Backbone interact. energy: -1.263 local terms energy: -179.352481 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -47.304 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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -613.590218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.590218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590218 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -176.501 Base-Backbone interact. energy: -1.139 local terms energy: -201.381025 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -525.951247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.951247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.951247 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -164.512 Base-Backbone interact. energy: -1.396 local terms energy: -156.573509 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -41.930 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -449.013067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.013067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.013067 (E_RNA) where: Base-Base interactions energy: -303.328 where: short stacking energy: -131.561 Base-Backbone interact. energy: 0.641 local terms energy: -146.326365 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -426.940582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.940582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.940582 (E_RNA) where: Base-Base interactions energy: -291.851 where: short stacking energy: -107.823 Base-Backbone interact. energy: 0.335 local terms energy: -135.424766 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -332.510445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.510445 (E_RNA) where: Base-Base interactions energy: -205.710 where: short stacking energy: -111.487 Base-Backbone interact. energy: 0.764 local terms energy: -127.564453 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -728.293791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.293791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.293791 (E_RNA) where: Base-Base interactions energy: -504.465 where: short stacking energy: -210.564 Base-Backbone interact. energy: -1.609 local terms energy: -222.219478 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -35.491 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: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -707.308973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.308973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.308973 (E_RNA) where: Base-Base interactions energy: -492.229 where: short stacking energy: -205.581 Base-Backbone interact. energy: -0.516 local terms energy: -214.564147 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -674.207658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.207658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.207658 (E_RNA) where: Base-Base interactions energy: -457.214 where: short stacking energy: -203.582 Base-Backbone interact. energy: -2.280 local terms energy: -214.713215 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -61.491 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: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -623.562433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.562433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.562433 (E_RNA) where: Base-Base interactions energy: -450.413 where: short stacking energy: -189.406 Base-Backbone interact. energy: 4.569 local terms energy: -177.718875 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -43.105 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -619.970168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.970168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.970168 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -178.275 Base-Backbone interact. energy: 1.354 local terms energy: -184.526963 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -606.252546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.252546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.252546 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -167.218 Base-Backbone interact. energy: -1.224 local terms energy: -175.685418 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -26.729 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: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -508.610655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.610655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610655 (E_RNA) where: Base-Base interactions energy: -338.128 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.106 local terms energy: -170.376919 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -457.292378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.292378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.292378 (E_RNA) where: Base-Base interactions energy: -307.389 where: short stacking energy: -142.553 Base-Backbone interact. energy: -1.211 local terms energy: -148.692395 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -456.565536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.565536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.565536 (E_RNA) where: Base-Base interactions energy: -293.282 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.922 local terms energy: -162.360809 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -335.959331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.959331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.959331 (E_RNA) where: Base-Base interactions energy: -210.816 where: short stacking energy: -102.616 Base-Backbone interact. energy: -0.264 local terms energy: -124.879477 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -724.017063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.017063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.017063 (E_RNA) where: Base-Base interactions energy: -500.171 where: short stacking energy: -212.526 Base-Backbone interact. energy: -0.221 local terms energy: -223.625042 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -59.112 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -694.754854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.754854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.754854 (E_RNA) where: Base-Base interactions energy: -494.938 where: short stacking energy: -208.780 Base-Backbone interact. energy: 0.820 local terms energy: -200.637067 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -697.161094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.161094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.161094 (E_RNA) where: Base-Base interactions energy: -495.024 where: short stacking energy: -207.134 Base-Backbone interact. energy: -0.050 local terms energy: -202.086846 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -50.897 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -627.959321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.959321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.959321 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -188.904 Base-Backbone interact. energy: -0.047 local terms energy: -184.728536 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -22.541 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -611.891357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891357 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -187.111 Base-Backbone interact. energy: -0.451 local terms energy: -180.047943 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -38.482 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -601.545474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.545474 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.647 local terms energy: -185.151887 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -487.122171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.122171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.122171 (E_RNA) where: Base-Base interactions energy: -337.339 where: short stacking energy: -153.241 Base-Backbone interact. energy: -2.099 local terms energy: -147.684885 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.999 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -469.317164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.317164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.317164 (E_RNA) where: Base-Base interactions energy: -301.117 where: short stacking energy: -127.203 Base-Backbone interact. energy: -1.436 local terms energy: -166.764542 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -451.066368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.066368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.066368 (E_RNA) where: Base-Base interactions energy: -299.057 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.477 local terms energy: -151.532314 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -317.700713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.700713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700713 (E_RNA) where: Base-Base interactions energy: -191.513 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.052 local terms energy: -126.136104 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -704.135616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.135616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.135616 (E_RNA) where: Base-Base interactions energy: -498.333 where: short stacking energy: -213.838 Base-Backbone interact. energy: -1.319 local terms energy: -204.483384 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -54.331 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -704.388358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.388358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.388358 (E_RNA) where: Base-Base interactions energy: -492.805 where: short stacking energy: -215.215 Base-Backbone interact. energy: -0.760 local terms energy: -210.823650 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -692.477330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.477330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.477330 (E_RNA) where: Base-Base interactions energy: -501.094 where: short stacking energy: -206.182 Base-Backbone interact. energy: -0.140 local terms energy: -191.242496 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -27.669 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -606.725197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.725197 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -175.705 Base-Backbone interact. energy: -2.851 local terms energy: -202.389382 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -639.827808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.827808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.827808 (E_RNA) where: Base-Base interactions energy: -459.732 where: short stacking energy: -190.597 Base-Backbone interact. energy: -0.770 local terms energy: -179.325692 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -582.338111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.338111 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -162.668 Base-Backbone interact. energy: -2.029 local terms energy: -171.161060 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -33.263 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -502.860013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.860013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.860013 (E_RNA) where: Base-Base interactions energy: -335.045 where: short stacking energy: -140.902 Base-Backbone interact. energy: -1.619 local terms energy: -166.196356 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -25.604 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -513.874300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874300 (E_RNA) where: Base-Base interactions energy: -341.283 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.764 local terms energy: -171.827099 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -427.704409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.704409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.704409 (E_RNA) where: Base-Base interactions energy: -280.539 where: short stacking energy: -128.639 Base-Backbone interact. energy: -1.052 local terms energy: -146.114045 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -315.068429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.068429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068429 (E_RNA) where: Base-Base interactions energy: -180.868 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.941 local terms energy: -133.259431 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -726.997211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.997211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.997211 (E_RNA) where: Base-Base interactions energy: -503.958 where: short stacking energy: -217.295 Base-Backbone interact. energy: -0.369 local terms energy: -222.670019 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -711.351420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.351420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.351420 (E_RNA) where: Base-Base interactions energy: -503.895 where: short stacking energy: -212.727 Base-Backbone interact. energy: -1.210 local terms energy: -206.246788 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -28.818 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -680.234673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.234673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.234673 (E_RNA) where: Base-Base interactions energy: -487.309 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.517 local terms energy: -192.408708 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -47.916 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -652.613326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.613326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.613326 (E_RNA) where: Base-Base interactions energy: -456.068 where: short stacking energy: -187.282 Base-Backbone interact. energy: -1.314 local terms energy: -195.231703 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -579.641824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.641824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641824 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -177.635 Base-Backbone interact. energy: -0.153 local terms energy: -159.573673 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -562.924891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924891 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -168.865 Base-Backbone interact. energy: 1.365 local terms energy: -176.639336 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -508.903165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.903165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903165 (E_RNA) where: Base-Base interactions energy: -339.569 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.773 local terms energy: -168.561153 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -458.962629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.962629 (E_RNA) where: Base-Base interactions energy: -294.249 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.968 local terms energy: -163.745183 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -466.575971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.575971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.575971 (E_RNA) where: Base-Base interactions energy: -307.467 where: short stacking energy: -134.471 Base-Backbone interact. energy: 1.311 local terms energy: -160.419982 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -313.439755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.439755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.439755 (E_RNA) where: Base-Base interactions energy: -192.719 where: short stacking energy: -86.988 Base-Backbone interact. energy: -0.369 local terms energy: -120.352276 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -717.957887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.957887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.957887 (E_RNA) where: Base-Base interactions energy: -505.584 where: short stacking energy: -210.522 Base-Backbone interact. energy: -0.666 local terms energy: -211.707978 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -718.232158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.232158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.232158 (E_RNA) where: Base-Base interactions energy: -502.529 where: short stacking energy: -227.906 Base-Backbone interact. energy: -0.754 local terms energy: -214.949293 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -700.487298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.487298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.487298 (E_RNA) where: Base-Base interactions energy: -501.138 where: short stacking energy: -203.907 Base-Backbone interact. energy: -0.550 local terms energy: -198.799333 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -51.519 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: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -666.032752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.032752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.032752 (E_RNA) where: Base-Base interactions energy: -465.246 where: short stacking energy: -192.550 Base-Backbone interact. energy: -2.454 local terms energy: -198.333295 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -595.410816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410816 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.705 local terms energy: -168.091560 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -34.309 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: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -593.841720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.841720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.841720 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -177.527 Base-Backbone interact. energy: -1.474 local terms energy: -180.877626 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -506.083384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.083384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.083384 (E_RNA) where: Base-Base interactions energy: -338.198 where: short stacking energy: -142.960 Base-Backbone interact. energy: -2.323 local terms energy: -165.562834 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -39.525 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: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -471.449996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.449996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.449996 (E_RNA) where: Base-Base interactions energy: -304.377 where: short stacking energy: -147.098 Base-Backbone interact. energy: -2.758 local terms energy: -164.314658 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -459.812312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.812312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.812312 (E_RNA) where: Base-Base interactions energy: -306.114 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.054 local terms energy: -153.644255 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -292.575199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.575199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.575199 (E_RNA) where: Base-Base interactions energy: -155.859 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.678 local terms energy: -136.038056 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -709.601863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.601863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.601863 (E_RNA) where: Base-Base interactions energy: -495.370 where: short stacking energy: -193.588 Base-Backbone interact. energy: 0.755 local terms energy: -214.987380 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -55.209 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -703.256066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.256066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.256066 (E_RNA) where: Base-Base interactions energy: -499.611 where: short stacking energy: -209.856 Base-Backbone interact. energy: -2.607 local terms energy: -201.037958 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -53.623 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: 427 Temperature: 1.000000 Total energy: -686.045126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.045126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.045126 (E_RNA) where: Base-Base interactions energy: -485.106 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.361 local terms energy: -200.577996 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -34.700 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -659.426497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.426497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.426497 (E_RNA) where: Base-Base interactions energy: -462.104 where: short stacking energy: -191.376 Base-Backbone interact. energy: -0.890 local terms energy: -196.432364 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -580.085755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.085755 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -168.059 Base-Backbone interact. energy: -2.195 local terms energy: -168.509383 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -560.775865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775865 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -163.775 Base-Backbone interact. energy: -1.390 local terms energy: -165.515099 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -503.150144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.150144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.150144 (E_RNA) where: Base-Base interactions energy: -335.795 where: short stacking energy: -151.615 Base-Backbone interact. energy: 0.573 local terms energy: -167.928106 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -36.688 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -458.463314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.463314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.463314 (E_RNA) where: Base-Base interactions energy: -303.620 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.762 local terms energy: -154.080972 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -25.317 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: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -468.761926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761926 (E_RNA) where: Base-Base interactions energy: -318.334 where: short stacking energy: -145.073 Base-Backbone interact. energy: -1.004 local terms energy: -149.424832 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -314.236328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.236328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.236328 (E_RNA) where: Base-Base interactions energy: -173.033 where: short stacking energy: -93.764 Base-Backbone interact. energy: -0.257 local terms energy: -140.946644 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -10.782 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -716.986082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.986082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.986082 (E_RNA) where: Base-Base interactions energy: -509.065 where: short stacking energy: -198.855 Base-Backbone interact. energy: 2.580 local terms energy: -210.500828 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -49.419 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -706.298220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.298220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.298220 (E_RNA) where: Base-Base interactions energy: -488.239 where: short stacking energy: -197.686 Base-Backbone interact. energy: -1.092 local terms energy: -216.967531 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -55.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -687.323719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.323719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.323719 (E_RNA) where: Base-Base interactions energy: -491.045 where: short stacking energy: -203.669 Base-Backbone interact. energy: 0.250 local terms energy: -196.528496 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -53.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -645.781886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.781886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.781886 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -186.731 Base-Backbone interact. energy: -2.998 local terms energy: -196.401190 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -28.605 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -578.622339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622339 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -180.601 Base-Backbone interact. energy: -0.559 local terms energy: -175.455681 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -563.823288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.823288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823288 (E_RNA) where: Base-Base interactions energy: -397.505 where: short stacking energy: -169.442 Base-Backbone interact. energy: -2.217 local terms energy: -164.101114 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -38.762 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: 428 Temperature: 1.200000 Total energy: -497.550260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.550260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.550260 (E_RNA) where: Base-Base interactions energy: -347.749 where: short stacking energy: -155.872 Base-Backbone interact. energy: 2.580 local terms energy: -152.380874 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -488.347128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.347128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.347128 (E_RNA) where: Base-Base interactions energy: -327.177 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.361 local terms energy: -160.808897 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -39.338 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -442.761787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.761787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.761787 (E_RNA) where: Base-Base interactions energy: -297.032 where: short stacking energy: -142.905 Base-Backbone interact. energy: 2.799 local terms energy: -148.528983 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -29.098 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: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -297.138906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.138906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.138906 (E_RNA) where: Base-Base interactions energy: -162.924 where: short stacking energy: -81.793 Base-Backbone interact. energy: 2.701 local terms energy: -136.915691 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -705.522089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.522089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.522089 (E_RNA) where: Base-Base interactions energy: -495.255 where: short stacking energy: -202.524 Base-Backbone interact. energy: -1.137 local terms energy: -209.129499 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -701.166615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.166615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.166615 (E_RNA) where: Base-Base interactions energy: -501.077 where: short stacking energy: -199.190 Base-Backbone interact. energy: 0.043 local terms energy: -200.132077 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -675.366365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.366365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.366365 (E_RNA) where: Base-Base interactions energy: -482.790 where: short stacking energy: -203.746 Base-Backbone interact. energy: 0.246 local terms energy: -192.822432 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -54.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -647.896223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.896223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.896223 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -185.345 Base-Backbone interact. energy: -1.187 local terms energy: -202.592887 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -592.830943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830943 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -176.245 Base-Backbone interact. energy: -0.960 local terms energy: -174.677334 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -591.978321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978321 (E_RNA) where: Base-Base interactions energy: -404.770 where: short stacking energy: -159.816 Base-Backbone interact. energy: -1.053 local terms energy: -186.155660 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -490.500245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.500245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.500245 (E_RNA) where: Base-Base interactions energy: -335.923 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.554 local terms energy: -154.023057 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -36.568 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -28.246 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: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -480.079736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.079736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.079736 (E_RNA) where: Base-Base interactions energy: -338.701 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.961 local terms energy: -140.417692 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -33.154 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: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -466.702395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.702395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.702395 (E_RNA) where: Base-Base interactions energy: -301.438 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.015 local terms energy: -165.249276 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -31.441 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: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -303.839303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.839303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.839303 (E_RNA) where: Base-Base interactions energy: -177.591 where: short stacking energy: -87.604 Base-Backbone interact. energy: -0.957 local terms energy: -125.291702 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -716.972633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.972633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.972633 (E_RNA) where: Base-Base interactions energy: -505.313 where: short stacking energy: -210.596 Base-Backbone interact. energy: 0.160 local terms energy: -211.819734 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -53.156 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: 430 Temperature: 0.950000 Total energy: -694.804089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.804089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.804089 (E_RNA) where: Base-Base interactions energy: -484.619 where: short stacking energy: -190.427 Base-Backbone interact. energy: -0.585 local terms energy: -209.600100 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -669.253528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.253528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.253528 (E_RNA) where: Base-Base interactions energy: -474.387 where: short stacking energy: -189.430 Base-Backbone interact. energy: -2.479 local terms energy: -192.387520 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -56.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -648.284894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.284894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.284894 (E_RNA) where: Base-Base interactions energy: -454.495 where: short stacking energy: -195.947 Base-Backbone interact. energy: -2.723 local terms energy: -191.067105 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -587.218891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.218891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218891 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -170.017 Base-Backbone interact. energy: -2.065 local terms energy: -171.363327 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -636.572920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.572920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.572920 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -194.846 Base-Backbone interact. energy: -0.200 local terms energy: -199.718026 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -54.599 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: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -517.018827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.018827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.018827 (E_RNA) where: Base-Base interactions energy: -357.484 where: short stacking energy: -161.277 Base-Backbone interact. energy: 1.082 local terms energy: -160.616857 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -473.427074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.427074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.427074 (E_RNA) where: Base-Base interactions energy: -299.157 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.768 local terms energy: -173.502136 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -329.629748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.629748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.629748 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.909 local terms energy: -130.384894 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -300.385665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.385665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.385665 (E_RNA) where: Base-Base interactions energy: -178.058 where: short stacking energy: -81.417 Base-Backbone interact. energy: 3.504 local terms energy: -125.831559 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -706.295034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.295034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.295034 (E_RNA) where: Base-Base interactions energy: -500.321 where: short stacking energy: -198.003 Base-Backbone interact. energy: 1.454 local terms energy: -207.427789 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -34.507 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -713.152371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.152371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.152371 (E_RNA) where: Base-Base interactions energy: -503.644 where: short stacking energy: -205.043 Base-Backbone interact. energy: -1.749 local terms energy: -207.759712 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -694.154086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.154086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.154086 (E_RNA) where: Base-Base interactions energy: -482.001 where: short stacking energy: -213.467 Base-Backbone interact. energy: -0.287 local terms energy: -211.866148 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -58.671 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -653.219745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.219745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.219745 (E_RNA) where: Base-Base interactions energy: -460.218 where: short stacking energy: -185.999 Base-Backbone interact. energy: -2.625 local terms energy: -190.376661 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -53.807 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -594.616293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616293 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -180.769 Base-Backbone interact. energy: -1.792 local terms energy: -180.617001 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -40.572 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -549.388958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388958 (E_RNA) where: Base-Base interactions energy: -356.767 where: short stacking energy: -163.502 Base-Backbone interact. energy: -1.119 local terms energy: -191.503483 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -608.054803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054803 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -178.940 Base-Backbone interact. energy: -1.181 local terms energy: -195.541677 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -27.253 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: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -464.881734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.881734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.881734 (E_RNA) where: Base-Base interactions energy: -306.559 where: short stacking energy: -131.539 Base-Backbone interact. energy: -1.165 local terms energy: -157.157671 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -312.028627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.028627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.028627 (E_RNA) where: Base-Base interactions energy: -167.299 where: short stacking energy: -82.880 Base-Backbone interact. energy: -0.222 local terms energy: -144.506938 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -301.921370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.921370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.921370 (E_RNA) where: Base-Base interactions energy: -180.811 where: short stacking energy: -85.022 Base-Backbone interact. energy: -0.780 local terms energy: -120.330305 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -723.571310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.571310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.571310 (E_RNA) where: Base-Base interactions energy: -493.688 where: short stacking energy: -208.144 Base-Backbone interact. energy: -0.757 local terms energy: -229.125892 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -65.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -703.415451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.415451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.415451 (E_RNA) where: Base-Base interactions energy: -498.445 where: short stacking energy: -197.970 Base-Backbone interact. energy: -0.119 local terms energy: -204.851664 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -55.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -712.516946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.516946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.516946 (E_RNA) where: Base-Base interactions energy: -500.084 where: short stacking energy: -213.509 Base-Backbone interact. energy: -1.690 local terms energy: -210.742924 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -647.154600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.154600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.154600 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -184.592 Base-Backbone interact. energy: -0.757 local terms energy: -201.103166 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -601.183103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.183103 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -177.976 Base-Backbone interact. energy: -1.477 local terms energy: -171.219687 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -545.675093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.675093 (E_RNA) where: Base-Base interactions energy: -364.648 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.438 local terms energy: -180.589323 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -607.858178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.858178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858178 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -174.172 Base-Backbone interact. energy: -1.670 local terms energy: -188.714644 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -51.728 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: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -479.096671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.096671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.096671 (E_RNA) where: Base-Base interactions energy: -313.012 where: short stacking energy: -151.775 Base-Backbone interact. energy: -1.860 local terms energy: -164.225065 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -345.022564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.022564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.022564 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -102.587 Base-Backbone interact. energy: -0.452 local terms energy: -119.003149 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -303.208195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.208195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.208195 (E_RNA) where: Base-Base interactions energy: -171.742 where: short stacking energy: -84.988 Base-Backbone interact. energy: -0.745 local terms energy: -130.721355 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -3.440 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: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -717.383591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.383591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.383591 (E_RNA) where: Base-Base interactions energy: -495.852 where: short stacking energy: -215.296 Base-Backbone interact. energy: -0.779 local terms energy: -220.752572 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -64.410 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -707.767744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.767744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.767744 (E_RNA) where: Base-Base interactions energy: -499.793 where: short stacking energy: -206.741 Base-Backbone interact. energy: -1.465 local terms energy: -206.510582 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -707.498896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.498896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.498896 (E_RNA) where: Base-Base interactions energy: -491.539 where: short stacking energy: -197.035 Base-Backbone interact. energy: -1.667 local terms energy: -214.292319 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -56.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -645.889380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.889380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.889380 (E_RNA) where: Base-Base interactions energy: -451.055 where: short stacking energy: -185.395 Base-Backbone interact. energy: -0.280 local terms energy: -194.554566 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -583.302026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302026 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -169.061 Base-Backbone interact. energy: -1.981 local terms energy: -169.708971 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -555.922168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.922168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922168 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -159.181 Base-Backbone interact. energy: -1.255 local terms energy: -171.199680 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -548.937207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937207 (E_RNA) where: Base-Base interactions energy: -377.897 where: short stacking energy: -170.651 Base-Backbone interact. energy: -0.334 local terms energy: -170.706505 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -473.385541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.385541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.385541 (E_RNA) where: Base-Base interactions energy: -312.318 where: short stacking energy: -132.327 Base-Backbone interact. energy: -0.956 local terms energy: -160.111511 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -334.380589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.380589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.380589 (E_RNA) where: Base-Base interactions energy: -195.676 where: short stacking energy: -90.945 Base-Backbone interact. energy: -1.197 local terms energy: -137.507825 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -325.798862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.798862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.798862 (E_RNA) where: Base-Base interactions energy: -203.244 where: short stacking energy: -107.070 Base-Backbone interact. energy: -0.296 local terms energy: -122.259533 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -711.193234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.193234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.193234 (E_RNA) where: Base-Base interactions energy: -500.734 where: short stacking energy: -216.790 Base-Backbone interact. energy: -0.474 local terms energy: -209.984978 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -60.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -711.178982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.178982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.178982 (E_RNA) where: Base-Base interactions energy: -490.329 where: short stacking energy: -217.524 Base-Backbone interact. energy: 0.284 local terms energy: -221.133434 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -63.397 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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -690.072540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.072540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.072540 (E_RNA) where: Base-Base interactions energy: -486.378 where: short stacking energy: -206.446 Base-Backbone interact. energy: -0.276 local terms energy: -203.418230 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -645.936013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.936013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.936013 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -188.938 Base-Backbone interact. energy: -0.314 local terms energy: -196.696497 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -49.630 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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -618.862397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.862397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.862397 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -193.640 Base-Backbone interact. energy: 0.246 local terms energy: -194.105290 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -546.434512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.434512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434512 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.759 local terms energy: -163.658325 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -540.863092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863092 (E_RNA) where: Base-Base interactions energy: -353.590 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.327 local terms energy: -186.946523 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -478.007692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.007692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.007692 (E_RNA) where: Base-Base interactions energy: -300.051 where: short stacking energy: -149.659 Base-Backbone interact. energy: -1.026 local terms energy: -176.930333 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -307.968238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.968238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.968238 (E_RNA) where: Base-Base interactions energy: -188.687 where: short stacking energy: -91.824 Base-Backbone interact. energy: -1.018 local terms energy: -118.264125 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -303.609256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.609256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.609256 (E_RNA) where: Base-Base interactions energy: -169.560 where: short stacking energy: -83.466 Base-Backbone interact. energy: -1.134 local terms energy: -132.916055 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -741.168125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.168125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.168125 (E_RNA) where: Base-Base interactions energy: -517.572 where: short stacking energy: -223.018 Base-Backbone interact. energy: -1.708 local terms energy: -221.887388 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -62.289 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -715.135717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.135717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.135717 (E_RNA) where: Base-Base interactions energy: -501.711 where: short stacking energy: -218.872 Base-Backbone interact. energy: -1.166 local terms energy: -212.259380 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -61.790 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -699.926729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.926729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.926729 (E_RNA) where: Base-Base interactions energy: -496.931 where: short stacking energy: -191.310 Base-Backbone interact. energy: -0.069 local terms energy: -202.927404 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -52.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -651.528718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.528718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.528718 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -194.025 Base-Backbone interact. energy: -1.219 local terms energy: -201.019866 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -53.817 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -637.802802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.802802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.802802 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -184.467 Base-Backbone interact. energy: -1.618 local terms energy: -197.765328 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -52.949 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -551.134668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134668 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -166.776 Base-Backbone interact. energy: -1.776 local terms energy: -158.755710 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -36.091 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: 435 Temperature: 1.200000 Total energy: -532.488726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.488726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.488726 (E_RNA) where: Base-Base interactions energy: -362.035 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.167 local terms energy: -170.285917 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -33.023 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -467.584344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.584344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.584344 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -133.914 Base-Backbone interact. energy: 1.139 local terms energy: -160.589970 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -320.459693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.459693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.459693 (E_RNA) where: Base-Base interactions energy: -190.760 where: short stacking energy: -101.761 Base-Backbone interact. energy: 0.832 local terms energy: -130.531599 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -295.379989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.379989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.379989 (E_RNA) where: Base-Base interactions energy: -186.265 where: short stacking energy: -90.482 Base-Backbone interact. energy: -1.964 local terms energy: -107.151562 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -731.302511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.302511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.302511 (E_RNA) where: Base-Base interactions energy: -509.244 where: short stacking energy: -211.716 Base-Backbone interact. energy: -1.375 local terms energy: -220.683983 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -57.486 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -722.492931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.492931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.492931 (E_RNA) where: Base-Base interactions energy: -508.364 where: short stacking energy: -216.900 Base-Backbone interact. energy: -1.536 local terms energy: -212.592931 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -716.155730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.155730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.155730 (E_RNA) where: Base-Base interactions energy: -506.528 where: short stacking energy: -199.375 Base-Backbone interact. energy: -0.241 local terms energy: -209.386903 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -54.635 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -656.438629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.438629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.438629 (E_RNA) where: Base-Base interactions energy: -458.659 where: short stacking energy: -197.905 Base-Backbone interact. energy: -0.517 local terms energy: -197.262740 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -630.093254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.093254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.093254 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -177.062 Base-Backbone interact. energy: -1.503 local terms energy: -195.724639 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -51.847 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -552.591825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.591825 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -167.086 Base-Backbone interact. energy: 0.216 local terms energy: -172.870489 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -535.611915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.611915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.611915 (E_RNA) where: Base-Base interactions energy: -355.512 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.677 local terms energy: -179.423655 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -469.859700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.859700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.859700 (E_RNA) where: Base-Base interactions energy: -309.162 where: short stacking energy: -133.252 Base-Backbone interact. energy: -2.150 local terms energy: -158.546956 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -311.452570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.452570 (E_RNA) where: Base-Base interactions energy: -176.577 where: short stacking energy: -99.023 Base-Backbone interact. energy: 3.404 local terms energy: -138.279368 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -308.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.799533 (E_RNA) where: Base-Base interactions energy: -179.387 where: short stacking energy: -102.528 Base-Backbone interact. energy: -0.876 local terms energy: -128.536025 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -726.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.153274 (E_RNA) where: Base-Base interactions energy: -512.267 where: short stacking energy: -222.594 Base-Backbone interact. energy: -0.111 local terms energy: -213.775347 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -64.126 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -725.412923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.412923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.412923 (E_RNA) where: Base-Base interactions energy: -513.143 where: short stacking energy: -202.743 Base-Backbone interact. energy: -1.601 local terms energy: -210.669291 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -55.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -705.535454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.535454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.535454 (E_RNA) where: Base-Base interactions energy: -485.478 where: short stacking energy: -216.141 Base-Backbone interact. energy: -2.417 local terms energy: -217.640122 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -59.612 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -642.474829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.474829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.474829 (E_RNA) where: Base-Base interactions energy: -450.101 where: short stacking energy: -200.574 Base-Backbone interact. energy: -1.696 local terms energy: -190.678488 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -631.042226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.042226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.042226 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -174.485 Base-Backbone interact. energy: 0.263 local terms energy: -186.257135 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -41.098 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: 437 Temperature: 1.150000 Total energy: -558.508450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.508450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508450 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -181.295 Base-Backbone interact. energy: -1.802 local terms energy: -180.332824 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -517.991387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.991387 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -156.042 Base-Backbone interact. energy: 2.544 local terms energy: -153.154715 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.021 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -499.363464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.363464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.363464 (E_RNA) where: Base-Base interactions energy: -341.176 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.214 local terms energy: -157.973274 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -334.171079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.171079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.171079 (E_RNA) where: Base-Base interactions energy: -203.277 where: short stacking energy: -100.260 Base-Backbone interact. energy: 0.805 local terms energy: -131.698724 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -305.470248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.470248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.470248 (E_RNA) where: Base-Base interactions energy: -157.608 where: short stacking energy: -73.519 Base-Backbone interact. energy: -1.570 local terms energy: -146.292686 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -727.477405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.477405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.477405 (E_RNA) where: Base-Base interactions energy: -512.560 where: short stacking energy: -217.022 Base-Backbone interact. energy: -1.381 local terms energy: -213.536177 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -710.289544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.289544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.289544 (E_RNA) where: Base-Base interactions energy: -509.665 where: short stacking energy: -202.316 Base-Backbone interact. energy: -1.939 local terms energy: -198.684785 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -57.799 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: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -685.345380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.345380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.345380 (E_RNA) where: Base-Base interactions energy: -484.041 where: short stacking energy: -201.580 Base-Backbone interact. energy: -1.497 local terms energy: -199.807218 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -651.039652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.039652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.039652 (E_RNA) where: Base-Base interactions energy: -460.423 where: short stacking energy: -199.698 Base-Backbone interact. energy: -0.099 local terms energy: -190.518414 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -631.807427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.807427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.807427 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -178.533 Base-Backbone interact. energy: -0.923 local terms energy: -192.416015 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -589.734487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.734487 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.527 local terms energy: -178.177396 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -468.024033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.024033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.024033 (E_RNA) where: Base-Base interactions energy: -304.311 where: short stacking energy: -136.075 Base-Backbone interact. energy: -0.894 local terms energy: -162.818993 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -489.804992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.804992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.804992 (E_RNA) where: Base-Base interactions energy: -346.704 where: short stacking energy: -140.663 Base-Backbone interact. energy: -2.716 local terms energy: -140.385119 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -27.160 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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -328.566524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.566524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.566524 (E_RNA) where: Base-Base interactions energy: -175.141 where: short stacking energy: -93.482 Base-Backbone interact. energy: 0.589 local terms energy: -154.014421 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -320.754168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.754168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.754168 (E_RNA) where: Base-Base interactions energy: -192.779 where: short stacking energy: -101.655 Base-Backbone interact. energy: -0.429 local terms energy: -127.545831 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -18.699 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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -715.410049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.410049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.410049 (E_RNA) where: Base-Base interactions energy: -503.218 where: short stacking energy: -212.708 Base-Backbone interact. energy: -2.605 local terms energy: -209.587411 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -58.455 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -723.860974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.860974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.860974 (E_RNA) where: Base-Base interactions energy: -525.661 where: short stacking energy: -190.241 Base-Backbone interact. energy: -1.629 local terms energy: -196.570895 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -688.902306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.902306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.902306 (E_RNA) where: Base-Base interactions energy: -487.374 where: short stacking energy: -205.519 Base-Backbone interact. energy: -0.747 local terms energy: -200.781234 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -53.169 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: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -654.524796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.524796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.524796 (E_RNA) where: Base-Base interactions energy: -450.692 where: short stacking energy: -184.004 Base-Backbone interact. energy: -3.804 local terms energy: -200.028259 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -54.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -638.111129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.111129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.111129 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -206.540 Base-Backbone interact. energy: -0.624 local terms energy: -203.549592 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -31.136 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -532.438923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.438923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438923 (E_RNA) where: Base-Base interactions energy: -355.931 where: short stacking energy: -151.917 Base-Backbone interact. energy: -1.621 local terms energy: -174.886561 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -19.601 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -575.875632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.875632 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -169.268 Base-Backbone interact. energy: 0.109 local terms energy: -182.381180 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -475.043714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.043714 (E_RNA) where: Base-Base interactions energy: -319.084 where: short stacking energy: -126.942 Base-Backbone interact. energy: 0.757 local terms energy: -156.717337 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -28.413 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: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -305.002812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.002812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.002812 (E_RNA) where: Base-Base interactions energy: -178.771 where: short stacking energy: -99.152 Base-Backbone interact. energy: 0.926 local terms energy: -127.158326 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -325.612110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.612110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.612110 (E_RNA) where: Base-Base interactions energy: -188.209 where: short stacking energy: -109.948 Base-Backbone interact. energy: 0.361 local terms energy: -137.764291 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -726.025910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.025910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.025910 (E_RNA) where: Base-Base interactions energy: -533.341 where: short stacking energy: -196.096 Base-Backbone interact. energy: -0.454 local terms energy: -192.230590 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -708.986432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.986432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.986432 (E_RNA) where: Base-Base interactions energy: -500.507 where: short stacking energy: -204.717 Base-Backbone interact. energy: 0.038 local terms energy: -208.516981 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -680.196153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.196153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.196153 (E_RNA) where: Base-Base interactions energy: -470.223 where: short stacking energy: -195.884 Base-Backbone interact. energy: -1.173 local terms energy: -208.800799 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -628.024924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.024924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.024924 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -182.110 Base-Backbone interact. energy: -1.826 local terms energy: -182.784607 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.005 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -612.405925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.405925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405925 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -197.218 Base-Backbone interact. energy: -0.987 local terms energy: -182.623192 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -50.995 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -534.554186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.554186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.554186 (E_RNA) where: Base-Base interactions energy: -356.759 where: short stacking energy: -159.956 Base-Backbone interact. energy: -2.668 local terms energy: -175.126811 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -45.725 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -608.330084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.330084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330084 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -179.668 Base-Backbone interact. energy: 0.587 local terms energy: -184.620031 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -34.998 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -36.210 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: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -478.640456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.640456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.640456 (E_RNA) where: Base-Base interactions energy: -322.820 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.287 local terms energy: -155.533620 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -329.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.403284 (E_RNA) where: Base-Base interactions energy: -195.832 where: short stacking energy: -105.904 Base-Backbone interact. energy: 0.288 local terms energy: -133.859467 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -327.519604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.519604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.519604 (E_RNA) where: Base-Base interactions energy: -194.736 where: short stacking energy: -88.830 Base-Backbone interact. energy: 1.217 local terms energy: -134.000568 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -11.009 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -721.117168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.117168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.117168 (E_RNA) where: Base-Base interactions energy: -508.541 where: short stacking energy: -199.276 Base-Backbone interact. energy: -0.447 local terms energy: -212.129384 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -702.466936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.466936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.466936 (E_RNA) where: Base-Base interactions energy: -476.080 where: short stacking energy: -205.646 Base-Backbone interact. energy: -1.350 local terms energy: -225.036595 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -61.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -678.389755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.389755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.389755 (E_RNA) where: Base-Base interactions energy: -487.394 where: short stacking energy: -196.609 Base-Backbone interact. energy: -1.579 local terms energy: -189.417124 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -636.081799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.081799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.081799 (E_RNA) where: Base-Base interactions energy: -439.229 where: short stacking energy: -174.212 Base-Backbone interact. energy: 0.263 local terms energy: -197.115453 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -600.765763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765763 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -177.905 Base-Backbone interact. energy: 0.497 local terms energy: -192.955699 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -579.324428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324428 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -165.072 Base-Backbone interact. energy: -1.594 local terms energy: -175.491554 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -38.143 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -524.133533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.133533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.133533 (E_RNA) where: Base-Base interactions energy: -350.081 where: short stacking energy: -159.838 Base-Backbone interact. energy: -1.031 local terms energy: -173.021458 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -45.447 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: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -433.274244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.274244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.274244 (E_RNA) where: Base-Base interactions energy: -289.022 where: short stacking energy: -120.446 Base-Backbone interact. energy: -1.017 local terms energy: -143.235853 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -325.450515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.450515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.450515 (E_RNA) where: Base-Base interactions energy: -176.708 where: short stacking energy: -94.484 Base-Backbone interact. energy: -0.471 local terms energy: -148.272172 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -341.113441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.113441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.113441 (E_RNA) where: Base-Base interactions energy: -206.032 where: short stacking energy: -102.424 Base-Backbone interact. energy: 0.201 local terms energy: -135.282687 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -721.223702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.223702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.223702 (E_RNA) where: Base-Base interactions energy: -519.350 where: short stacking energy: -200.679 Base-Backbone interact. energy: -0.991 local terms energy: -200.881923 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -54.948 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -700.875528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.875528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.875528 (E_RNA) where: Base-Base interactions energy: -480.228 where: short stacking energy: -200.055 Base-Backbone interact. energy: -1.865 local terms energy: -218.782285 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -56.799 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: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -654.702406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.702406 (E_RNA) where: Base-Base interactions energy: -460.860 where: short stacking energy: -180.295 Base-Backbone interact. energy: -1.406 local terms energy: -192.435585 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -51.132 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -669.602600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.602600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.602600 (E_RNA) where: Base-Base interactions energy: -475.252 where: short stacking energy: -193.349 Base-Backbone interact. energy: -1.090 local terms energy: -193.260176 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -613.159000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.159000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.159000 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -181.067 Base-Backbone interact. energy: -0.506 local terms energy: -190.062836 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -551.018499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.018499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018499 (E_RNA) where: Base-Base interactions energy: -375.954 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.531 local terms energy: -174.533419 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -514.036889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.036889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.036889 (E_RNA) where: Base-Base interactions energy: -339.188 where: short stacking energy: -161.365 Base-Backbone interact. energy: -1.730 local terms energy: -173.119606 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -448.544769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.544769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.544769 (E_RNA) where: Base-Base interactions energy: -299.674 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.739 local terms energy: -148.131340 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -24.235 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -393.636891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.636891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.636891 (E_RNA) where: Base-Base interactions energy: -238.731 where: short stacking energy: -120.193 Base-Backbone interact. energy: -1.417 local terms energy: -153.489221 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -302.800149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.800149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.800149 (E_RNA) where: Base-Base interactions energy: -167.546 where: short stacking energy: -79.160 Base-Backbone interact. energy: 0.021 local terms energy: -135.275075 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -729.919258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.919258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.919258 (E_RNA) where: Base-Base interactions energy: -513.217 where: short stacking energy: -202.093 Base-Backbone interact. energy: -0.055 local terms energy: -216.647359 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -685.620579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.620579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.620579 (E_RNA) where: Base-Base interactions energy: -482.606 where: short stacking energy: -204.150 Base-Backbone interact. energy: -0.653 local terms energy: -202.362131 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -51.299 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -704.539197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.539197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.539197 (E_RNA) where: Base-Base interactions energy: -492.031 where: short stacking energy: -201.947 Base-Backbone interact. energy: -2.424 local terms energy: -210.083722 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -633.668237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.668237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.668237 (E_RNA) where: Base-Base interactions energy: -441.805 where: short stacking energy: -188.402 Base-Backbone interact. energy: -1.267 local terms energy: -190.596091 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -603.506712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.506712 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -175.828 Base-Backbone interact. energy: -1.411 local terms energy: -183.328453 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -45.380 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: 443 Temperature: 1.150000 Total energy: -569.738309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.738309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738309 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -184.560 Base-Backbone interact. energy: -0.222 local terms energy: -178.451250 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -508.413237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.413237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.413237 (E_RNA) where: Base-Base interactions energy: -341.699 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.611 local terms energy: -166.103688 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -408.566636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.566636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.566636 (E_RNA) where: Base-Base interactions energy: -247.668 where: short stacking energy: -126.456 Base-Backbone interact. energy: -0.880 local terms energy: -160.018286 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -413.649017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.649017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.649017 (E_RNA) where: Base-Base interactions energy: -281.569 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.391 local terms energy: -131.689652 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -319.397360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.397360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.397360 (E_RNA) where: Base-Base interactions energy: -180.627 where: short stacking energy: -96.311 Base-Backbone interact. energy: -1.524 local terms energy: -137.246137 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -30.713 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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -694.136177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.136177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.136177 (E_RNA) where: Base-Base interactions energy: -492.246 where: short stacking energy: -203.453 Base-Backbone interact. energy: -1.401 local terms energy: -200.488798 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -33.146 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -719.752937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.752937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.752937 (E_RNA) where: Base-Base interactions energy: -519.926 where: short stacking energy: -204.323 Base-Backbone interact. energy: -0.061 local terms energy: -199.766244 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -690.414231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.414231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.414231 (E_RNA) where: Base-Base interactions energy: -480.051 where: short stacking energy: -203.597 Base-Backbone interact. energy: -2.585 local terms energy: -207.778026 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -652.608035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.608035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.608035 (E_RNA) where: Base-Base interactions energy: -458.686 where: short stacking energy: -178.630 Base-Backbone interact. energy: -1.531 local terms energy: -192.391528 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -596.248012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248012 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -181.082 Base-Backbone interact. energy: -0.376 local terms energy: -179.949782 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -593.402116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402116 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -159.146 Base-Backbone interact. energy: -1.553 local terms energy: -172.482414 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -24.613 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -475.439894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.439894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.439894 (E_RNA) where: Base-Base interactions energy: -326.199 where: short stacking energy: -149.223 Base-Backbone interact. energy: -1.324 local terms energy: -147.916158 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -29.141 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -433.095056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.095056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.095056 (E_RNA) where: Base-Base interactions energy: -263.179 where: short stacking energy: -129.410 Base-Backbone interact. energy: -1.998 local terms energy: -167.917592 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -433.846786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.846786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846786 (E_RNA) where: Base-Base interactions energy: -279.493 where: short stacking energy: -121.588 Base-Backbone interact. energy: -2.387 local terms energy: -151.966720 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -28.782 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: 444 Temperature: 1.350000 Total energy: -301.360182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.360182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.360182 (E_RNA) where: Base-Base interactions energy: -175.874 where: short stacking energy: -80.576 Base-Backbone interact. energy: -1.107 local terms energy: -124.378804 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -686.759069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.759069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.759069 (E_RNA) where: Base-Base interactions energy: -486.736 where: short stacking energy: -196.268 Base-Backbone interact. energy: -1.816 local terms energy: -198.206810 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -51.640 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: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -710.331031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.331031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.331031 (E_RNA) where: Base-Base interactions energy: -480.747 where: short stacking energy: -193.536 Base-Backbone interact. energy: -2.064 local terms energy: -227.519944 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -706.702216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.702216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.702216 (E_RNA) where: Base-Base interactions energy: -495.200 where: short stacking energy: -193.198 Base-Backbone interact. energy: 0.331 local terms energy: -211.832780 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -31.750 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -639.183396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.183396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.183396 (E_RNA) where: Base-Base interactions energy: -451.198 where: short stacking energy: -188.376 Base-Backbone interact. energy: 0.150 local terms energy: -188.135482 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -50.982 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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -553.481867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.481867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.481867 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -180.583 Base-Backbone interact. energy: -0.527 local terms energy: -176.491444 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -40.527 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: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -577.659364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.659364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659364 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -166.571 Base-Backbone interact. energy: -1.177 local terms energy: -177.436355 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -521.836349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.836349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.836349 (E_RNA) where: Base-Base interactions energy: -348.908 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.305 local terms energy: -172.623559 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -426.379267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.379267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.379267 (E_RNA) where: Base-Base interactions energy: -293.884 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.816 local terms energy: -131.679352 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -375.875417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.875417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.875417 (E_RNA) where: Base-Base interactions energy: -224.853 where: short stacking energy: -105.889 Base-Backbone interact. energy: -0.833 local terms energy: -150.189153 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -317.509400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.509400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.509400 (E_RNA) where: Base-Base interactions energy: -178.612 where: short stacking energy: -87.327 Base-Backbone interact. energy: 2.033 local terms energy: -140.930283 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -725.657311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.657311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.657311 (E_RNA) where: Base-Base interactions energy: -508.253 where: short stacking energy: -221.503 Base-Backbone interact. energy: -1.062 local terms energy: -216.342402 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -60.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -685.529293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.529293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.529293 (E_RNA) where: Base-Base interactions energy: -463.950 where: short stacking energy: -199.830 Base-Backbone interact. energy: -3.251 local terms energy: -218.327799 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -54.974 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -688.228176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.228176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.228176 (E_RNA) where: Base-Base interactions energy: -492.082 where: short stacking energy: -206.651 Base-Backbone interact. energy: -0.784 local terms energy: -195.362285 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -627.300922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.300922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.300922 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -186.042 Base-Backbone interact. energy: -1.643 local terms energy: -188.057199 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -581.849323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.849323 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -172.855 Base-Backbone interact. energy: -2.245 local terms energy: -167.281141 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -560.271150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.271150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.271150 (E_RNA) where: Base-Base interactions energy: -375.887 where: short stacking energy: -167.456 Base-Backbone interact. energy: -1.498 local terms energy: -182.886415 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -517.524243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.524243 (E_RNA) where: Base-Base interactions energy: -350.090 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.427 local terms energy: -167.007274 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -40.382 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -432.980547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.980547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.980547 (E_RNA) where: Base-Base interactions energy: -287.058 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.045 local terms energy: -145.877677 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -31.587 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -379.180245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.180245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.180245 (E_RNA) where: Base-Base interactions energy: -247.114 where: short stacking energy: -105.803 Base-Backbone interact. energy: -0.590 local terms energy: -131.476700 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -340.105836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.105836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.105836 (E_RNA) where: Base-Base interactions energy: -211.820 where: short stacking energy: -111.049 Base-Backbone interact. energy: 0.280 local terms energy: -128.565809 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -700.636660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.636660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.636660 (E_RNA) where: Base-Base interactions energy: -486.800 where: short stacking energy: -211.721 Base-Backbone interact. energy: -0.934 local terms energy: -212.902565 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -714.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.151121 (E_RNA) where: Base-Base interactions energy: -504.156 where: short stacking energy: -199.124 Base-Backbone interact. energy: -0.247 local terms energy: -209.747955 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -28.000 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -666.980357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.980357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.980357 (E_RNA) where: Base-Base interactions energy: -471.818 where: short stacking energy: -198.008 Base-Backbone interact. energy: -0.403 local terms energy: -194.759923 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -52.588 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -643.888819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.888819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.888819 (E_RNA) where: Base-Base interactions energy: -447.241 where: short stacking energy: -188.632 Base-Backbone interact. energy: -1.916 local terms energy: -194.731920 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -599.789380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789380 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -176.101 Base-Backbone interact. energy: -0.911 local terms energy: -181.981607 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -38.834 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -535.214926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214926 (E_RNA) where: Base-Base interactions energy: -343.874 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.379 local terms energy: -190.962089 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -551.855195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.855195 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.318 local terms energy: -174.128113 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -462.878547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.878547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.878547 (E_RNA) where: Base-Base interactions energy: -313.741 where: short stacking energy: -135.922 Base-Backbone interact. energy: -0.029 local terms energy: -149.108723 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -22.792 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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -443.230778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.230778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.230778 (E_RNA) where: Base-Base interactions energy: -299.922 where: short stacking energy: -130.314 Base-Backbone interact. energy: -0.280 local terms energy: -143.028761 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -272.829241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.829241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.829241 (E_RNA) where: Base-Base interactions energy: -155.986 where: short stacking energy: -76.339 Base-Backbone interact. energy: -1.841 local terms energy: -115.001841 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -7.850 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: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -733.704921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.704921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.704921 (E_RNA) where: Base-Base interactions energy: -520.508 where: short stacking energy: -202.343 Base-Backbone interact. energy: -0.849 local terms energy: -212.348199 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -701.281355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.281355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.281355 (E_RNA) where: Base-Base interactions energy: -488.061 where: short stacking energy: -207.781 Base-Backbone interact. energy: -1.679 local terms energy: -211.541239 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -660.291329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.291329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.291329 (E_RNA) where: Base-Base interactions energy: -459.543 where: short stacking energy: -192.895 Base-Backbone interact. energy: -2.484 local terms energy: -198.264028 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -56.252 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -636.665612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.665612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.665612 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -189.704 Base-Backbone interact. energy: -0.311 local terms energy: -194.737902 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -605.471629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471629 (E_RNA) where: Base-Base interactions energy: -425.090 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.662 local terms energy: -179.720179 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -48.061 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -517.261267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.261267 (E_RNA) where: Base-Base interactions energy: -330.261 where: short stacking energy: -150.004 Base-Backbone interact. energy: -1.829 local terms energy: -185.170500 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -539.030415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.030415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030415 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -169.414 Base-Backbone interact. energy: 0.856 local terms energy: -170.649711 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -49.119 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -461.656055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.656055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.656055 (E_RNA) where: Base-Base interactions energy: -313.272 where: short stacking energy: -145.251 Base-Backbone interact. energy: -1.764 local terms energy: -146.619417 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -448.826021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.826021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.826021 (E_RNA) where: Base-Base interactions energy: -280.741 where: short stacking energy: -134.414 Base-Backbone interact. energy: 0.573 local terms energy: -168.658083 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -282.611736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.611736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.611736 (E_RNA) where: Base-Base interactions energy: -166.020 where: short stacking energy: -83.937 Base-Backbone interact. energy: 1.970 local terms energy: -118.562150 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -729.997349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.997349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.997349 (E_RNA) where: Base-Base interactions energy: -523.082 where: short stacking energy: -211.777 Base-Backbone interact. energy: 0.533 local terms energy: -207.447580 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -697.873835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.873835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.873835 (E_RNA) where: Base-Base interactions energy: -495.326 where: short stacking energy: -210.996 Base-Backbone interact. energy: -2.065 local terms energy: -200.482718 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -648.812364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.812364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.812364 (E_RNA) where: Base-Base interactions energy: -453.112 where: short stacking energy: -189.525 Base-Backbone interact. energy: -1.284 local terms energy: -194.416257 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -667.199088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.199088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.199088 (E_RNA) where: Base-Base interactions energy: -458.003 where: short stacking energy: -189.547 Base-Backbone interact. energy: -1.612 local terms energy: -207.583983 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -618.769303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.769303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.769303 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -179.761 Base-Backbone interact. energy: -0.269 local terms energy: -179.585047 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -560.100384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100384 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -179.210 Base-Backbone interact. energy: -0.282 local terms energy: -187.107186 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -498.720117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.720117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.720117 (E_RNA) where: Base-Base interactions energy: -335.213 where: short stacking energy: -137.775 Base-Backbone interact. energy: -1.189 local terms energy: -162.317761 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -25.480 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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -483.103106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.103106 (E_RNA) where: Base-Base interactions energy: -319.824 where: short stacking energy: -145.438 Base-Backbone interact. energy: 1.428 local terms energy: -164.707669 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -416.457574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.457574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.457574 (E_RNA) where: Base-Base interactions energy: -272.572 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.286 local terms energy: -143.600391 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -301.459747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.459747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.459747 (E_RNA) where: Base-Base interactions energy: -180.562 where: short stacking energy: -86.190 Base-Backbone interact. energy: 2.932 local terms energy: -123.830052 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -725.911761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.911761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.911761 (E_RNA) where: Base-Base interactions energy: -507.017 where: short stacking energy: -210.533 Base-Backbone interact. energy: -0.517 local terms energy: -218.377541 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -57.886 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -703.920046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.920046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.920046 (E_RNA) where: Base-Base interactions energy: -498.391 where: short stacking energy: -219.689 Base-Backbone interact. energy: -0.386 local terms energy: -205.143351 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -657.637115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.637115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.637115 (E_RNA) where: Base-Base interactions energy: -453.901 where: short stacking energy: -203.702 Base-Backbone interact. energy: -1.953 local terms energy: -201.782696 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -29.467 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: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -633.875625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.875625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.875625 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -185.681 Base-Backbone interact. energy: -0.538 local terms energy: -191.909910 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -52.200 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: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -622.825314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.825314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.825314 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -186.529 Base-Backbone interact. energy: -2.377 local terms energy: -193.769736 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -52.534 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: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -568.909932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.909932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909932 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -192.589 Base-Backbone interact. energy: -1.080 local terms energy: -197.272489 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -479.925490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.925490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.925490 (E_RNA) where: Base-Base interactions energy: -316.250 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.395 local terms energy: -163.279706 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -465.069782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.069782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.069782 (E_RNA) where: Base-Base interactions energy: -312.407 where: short stacking energy: -128.050 Base-Backbone interact. energy: -0.530 local terms energy: -152.132878 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -21.177 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: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -440.107079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.107079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.107079 (E_RNA) where: Base-Base interactions energy: -289.140 where: short stacking energy: -120.551 Base-Backbone interact. energy: 2.360 local terms energy: -153.327178 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -280.018644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.018644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.018644 (E_RNA) where: Base-Base interactions energy: -153.821 where: short stacking energy: -80.139 Base-Backbone interact. energy: -2.161 local terms energy: -124.036358 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -3.757 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -735.169880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.169880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.169880 (E_RNA) where: Base-Base interactions energy: -513.538 where: short stacking energy: -210.646 Base-Backbone interact. energy: -0.376 local terms energy: -221.256056 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -55.530 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -708.962590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.962590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.962590 (E_RNA) where: Base-Base interactions energy: -489.351 where: short stacking energy: -219.595 Base-Backbone interact. energy: -0.428 local terms energy: -219.183190 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -656.377162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.377162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.377162 (E_RNA) where: Base-Base interactions energy: -460.782 where: short stacking energy: -181.931 Base-Backbone interact. energy: -0.344 local terms energy: -195.251287 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -53.163 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: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -662.343595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.343595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.343595 (E_RNA) where: Base-Base interactions energy: -464.412 where: short stacking energy: -194.513 Base-Backbone interact. energy: -1.965 local terms energy: -195.967205 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -26.710 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -612.334356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.334356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.334356 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -184.459 Base-Backbone interact. energy: -0.264 local terms energy: -189.957832 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -47.122 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -564.829290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829290 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.698 local terms energy: -198.920819 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -483.173408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.173408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.173408 (E_RNA) where: Base-Base interactions energy: -329.423 where: short stacking energy: -131.802 Base-Backbone interact. energy: -2.659 local terms energy: -151.091267 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -467.646905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.646905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.646905 (E_RNA) where: Base-Base interactions energy: -315.859 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.159 local terms energy: -151.628598 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -36.904 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -420.290205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.290205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.290205 (E_RNA) where: Base-Base interactions energy: -276.586 where: short stacking energy: -132.660 Base-Backbone interact. energy: -0.458 local terms energy: -143.245981 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -287.968752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.968752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.968752 (E_RNA) where: Base-Base interactions energy: -163.532 where: short stacking energy: -72.489 Base-Backbone interact. energy: -0.434 local terms energy: -124.002394 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -703.332042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.332042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.332042 (E_RNA) where: Base-Base interactions energy: -481.198 where: short stacking energy: -214.858 Base-Backbone interact. energy: -1.281 local terms energy: -220.853497 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -723.506562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.506562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.506562 (E_RNA) where: Base-Base interactions energy: -518.793 where: short stacking energy: -219.518 Base-Backbone interact. energy: -0.358 local terms energy: -204.356109 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -55.102 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: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -648.188666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.188666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.188666 (E_RNA) where: Base-Base interactions energy: -462.637 where: short stacking energy: -193.008 Base-Backbone interact. energy: -2.020 local terms energy: -183.531499 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -654.073734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.073734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.073734 (E_RNA) where: Base-Base interactions energy: -468.671 where: short stacking energy: -189.933 Base-Backbone interact. energy: -1.191 local terms energy: -184.212498 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -53.457 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: 452 Temperature: 1.100000 Total energy: -627.594085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.594085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.594085 (E_RNA) where: Base-Base interactions energy: -441.203 where: short stacking energy: -194.804 Base-Backbone interact. energy: -1.770 local terms energy: -184.621366 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -572.233850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233850 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -182.676 Base-Backbone interact. energy: -0.232 local terms energy: -180.982015 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -482.622047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.622047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.622047 (E_RNA) where: Base-Base interactions energy: -303.522 where: short stacking energy: -142.179 Base-Backbone interact. energy: 1.057 local terms energy: -180.157571 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -30.711 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -459.262545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.262545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.262545 (E_RNA) where: Base-Base interactions energy: -301.517 where: short stacking energy: -141.619 Base-Backbone interact. energy: 0.235 local terms energy: -157.980794 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -456.363792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.363792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.363792 (E_RNA) where: Base-Base interactions energy: -299.305 where: short stacking energy: -128.524 Base-Backbone interact. energy: -0.550 local terms energy: -156.509470 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -313.312268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.312268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.312268 (E_RNA) where: Base-Base interactions energy: -180.495 where: short stacking energy: -99.682 Base-Backbone interact. energy: -0.588 local terms energy: -132.228894 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -716.271246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.271246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.271246 (E_RNA) where: Base-Base interactions energy: -505.150 where: short stacking energy: -214.362 Base-Backbone interact. energy: -1.484 local terms energy: -209.637399 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -60.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -704.468065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.468065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.468065 (E_RNA) where: Base-Base interactions energy: -498.300 where: short stacking energy: -208.584 Base-Backbone interact. energy: -0.642 local terms energy: -205.525520 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -676.738040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.738040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.738040 (E_RNA) where: Base-Base interactions energy: -475.148 where: short stacking energy: -202.337 Base-Backbone interact. energy: -1.470 local terms energy: -200.119608 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -51.004 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -646.183081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.183081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.183081 (E_RNA) where: Base-Base interactions energy: -462.194 where: short stacking energy: -178.274 Base-Backbone interact. energy: -0.748 local terms energy: -183.241772 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -642.368536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.368536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.368536 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -194.107 Base-Backbone interact. energy: -1.277 local terms energy: -200.147083 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -55.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -540.308492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.308492 (E_RNA) where: Base-Base interactions energy: -359.995 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.452 local terms energy: -179.861575 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -34.957 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -472.425094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.425094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.425094 (E_RNA) where: Base-Base interactions energy: -302.382 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.202 local terms energy: -169.840583 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -455.934155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.934155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.934155 (E_RNA) where: Base-Base interactions energy: -312.625 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.274 local terms energy: -143.035470 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -451.714918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.714918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.714918 (E_RNA) where: Base-Base interactions energy: -289.904 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.491 local terms energy: -161.320152 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -35.777 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -308.156397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.156397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.156397 (E_RNA) where: Base-Base interactions energy: -184.076 where: short stacking energy: -96.940 Base-Backbone interact. energy: -1.008 local terms energy: -123.072549 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -702.413054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.413054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.413054 (E_RNA) where: Base-Base interactions energy: -485.951 where: short stacking energy: -210.710 Base-Backbone interact. energy: -0.797 local terms energy: -215.664178 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -706.672008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.672008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.672008 (E_RNA) where: Base-Base interactions energy: -503.514 where: short stacking energy: -208.420 Base-Backbone interact. energy: -1.002 local terms energy: -202.155669 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -38.549 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -681.067824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.067824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.067824 (E_RNA) where: Base-Base interactions energy: -473.439 where: short stacking energy: -198.238 Base-Backbone interact. energy: -1.001 local terms energy: -206.627689 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -55.415 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -663.824755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.824755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.824755 (E_RNA) where: Base-Base interactions energy: -467.222 where: short stacking energy: -189.784 Base-Backbone interact. energy: 0.695 local terms energy: -197.298098 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -33.751 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: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -608.599120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.599120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599120 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.915 local terms energy: -190.147214 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -548.415802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.415802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415802 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.156 local terms energy: -178.509258 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -36.496 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -472.818055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.818055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.818055 (E_RNA) where: Base-Base interactions energy: -300.643 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.984 local terms energy: -171.190837 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -29.860 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: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -465.781133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.781133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.781133 (E_RNA) where: Base-Base interactions energy: -309.492 where: short stacking energy: -133.866 Base-Backbone interact. energy: 1.923 local terms energy: -158.212680 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -31.999 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -452.689767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.689767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.689767 (E_RNA) where: Base-Base interactions energy: -319.246 where: short stacking energy: -134.016 Base-Backbone interact. energy: 0.200 local terms energy: -133.643759 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -309.283599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.283599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.283599 (E_RNA) where: Base-Base interactions energy: -187.207 where: short stacking energy: -97.273 Base-Backbone interact. energy: 2.592 local terms energy: -124.668787 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -711.898142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.898142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.898142 (E_RNA) where: Base-Base interactions energy: -492.308 where: short stacking energy: -218.110 Base-Backbone interact. energy: -1.325 local terms energy: -218.265316 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -712.789594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.789594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.789594 (E_RNA) where: Base-Base interactions energy: -503.939 where: short stacking energy: -196.097 Base-Backbone interact. energy: -0.668 local terms energy: -208.182456 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -58.923 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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -675.483531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.483531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.483531 (E_RNA) where: Base-Base interactions energy: -484.674 where: short stacking energy: -194.137 Base-Backbone interact. energy: -0.186 local terms energy: -190.623596 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -49.091 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -640.431704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.431704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.431704 (E_RNA) where: Base-Base interactions energy: -456.150 where: short stacking energy: -190.220 Base-Backbone interact. energy: -1.460 local terms energy: -182.821122 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -46.207 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: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -618.619512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.619512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.619512 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -190.435 Base-Backbone interact. energy: -0.187 local terms energy: -200.805522 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -551.523182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523182 (E_RNA) where: Base-Base interactions energy: -353.436 where: short stacking energy: -166.125 Base-Backbone interact. energy: 0.171 local terms energy: -198.258353 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -464.341906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.341906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.341906 (E_RNA) where: Base-Base interactions energy: -314.137 where: short stacking energy: -145.417 Base-Backbone interact. energy: 1.145 local terms energy: -151.350151 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -483.168346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.168346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168346 (E_RNA) where: Base-Base interactions energy: -318.411 where: short stacking energy: -134.268 Base-Backbone interact. energy: 1.009 local terms energy: -165.766668 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -455.302352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.302352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.302352 (E_RNA) where: Base-Base interactions energy: -304.465 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.204 local terms energy: -150.633295 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -343.536145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.536145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.536145 (E_RNA) where: Base-Base interactions energy: -202.106 where: short stacking energy: -94.795 Base-Backbone interact. energy: -0.310 local terms energy: -141.120930 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -11.584 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: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -717.646124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.646124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.646124 (E_RNA) where: Base-Base interactions energy: -503.193 where: short stacking energy: -221.386 Base-Backbone interact. energy: -2.790 local terms energy: -211.662631 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -701.067312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.067312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.067312 (E_RNA) where: Base-Base interactions energy: -499.709 where: short stacking energy: -198.657 Base-Backbone interact. energy: 0.208 local terms energy: -201.566450 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -687.517485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.517485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.517485 (E_RNA) where: Base-Base interactions energy: -479.251 where: short stacking energy: -210.377 Base-Backbone interact. energy: -0.415 local terms energy: -207.852440 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -30.728 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: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -647.568854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.568854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.568854 (E_RNA) where: Base-Base interactions energy: -454.369 where: short stacking energy: -184.291 Base-Backbone interact. energy: -1.448 local terms energy: -191.751746 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -47.616 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -614.468613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.468613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.468613 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -191.998 Base-Backbone interact. energy: -2.777 local terms energy: -195.163658 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -532.979428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.979428 (E_RNA) where: Base-Base interactions energy: -351.804 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.183 local terms energy: -180.992674 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -454.713785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.713785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.713785 (E_RNA) where: Base-Base interactions energy: -293.259 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.234 local terms energy: -161.220291 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -25.511 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: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -443.494979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.494979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.494979 (E_RNA) where: Base-Base interactions energy: -289.370 where: short stacking energy: -126.397 Base-Backbone interact. energy: -0.300 local terms energy: -153.824470 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -27.068 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -444.221406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.221406 (E_RNA) where: Base-Base interactions energy: -300.426 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.389 local terms energy: -143.407025 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -290.769976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.769976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.769976 (E_RNA) where: Base-Base interactions energy: -179.784 where: short stacking energy: -89.809 Base-Backbone interact. energy: 0.565 local terms energy: -111.550889 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -5.497 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: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -704.181586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.181586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.181586 (E_RNA) where: Base-Base interactions energy: -502.764 where: short stacking energy: -210.730 Base-Backbone interact. energy: 0.013 local terms energy: -201.430897 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -31.112 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: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -684.970093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.970093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.970093 (E_RNA) where: Base-Base interactions energy: -482.257 where: short stacking energy: -198.511 Base-Backbone interact. energy: -0.438 local terms energy: -202.274779 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -50.504 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -686.227640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.227640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.227640 (E_RNA) where: Base-Base interactions energy: -489.541 where: short stacking energy: -201.678 Base-Backbone interact. energy: -1.091 local terms energy: -195.595915 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -53.807 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -654.032875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.032875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.032875 (E_RNA) where: Base-Base interactions energy: -448.320 where: short stacking energy: -195.513 Base-Backbone interact. energy: -0.991 local terms energy: -204.722422 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -594.450021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.450021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450021 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.949 local terms energy: -192.753364 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -596.855310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855310 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -172.548 Base-Backbone interact. energy: -1.967 local terms energy: -199.593470 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -468.714481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.714481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.714481 (E_RNA) where: Base-Base interactions energy: -310.517 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.153 local terms energy: -158.044429 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -23.999 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: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -464.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.356001 (E_RNA) where: Base-Base interactions energy: -303.450 where: short stacking energy: -146.674 Base-Backbone interact. energy: -1.225 local terms energy: -159.680851 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -463.703829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.703829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.703829 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -139.372 Base-Backbone interact. energy: -0.684 local terms energy: -154.225381 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -300.777610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.777610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.777610 (E_RNA) where: Base-Base interactions energy: -176.571 where: short stacking energy: -79.604 Base-Backbone interact. energy: 0.108 local terms energy: -124.314534 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -715.295844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.295844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.295844 (E_RNA) where: Base-Base interactions energy: -495.385 where: short stacking energy: -208.465 Base-Backbone interact. energy: -2.069 local terms energy: -217.841978 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -55.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -664.582276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.582276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.582276 (E_RNA) where: Base-Base interactions energy: -458.478 where: short stacking energy: -190.826 Base-Backbone interact. energy: -2.210 local terms energy: -203.894173 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -697.469680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.469680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.469680 (E_RNA) where: Base-Base interactions energy: -493.872 where: short stacking energy: -184.057 Base-Backbone interact. energy: -1.067 local terms energy: -202.531013 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -645.725425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.725425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.725425 (E_RNA) where: Base-Base interactions energy: -458.920 where: short stacking energy: -200.833 Base-Backbone interact. energy: -1.752 local terms energy: -185.053814 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -578.480942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.480942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.480942 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -186.941 Base-Backbone interact. energy: -1.171 local terms energy: -189.553741 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -593.621522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621522 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.117 local terms energy: -168.109855 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -44.156 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -499.204118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.204118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204118 (E_RNA) where: Base-Base interactions energy: -328.898 where: short stacking energy: -139.125 Base-Backbone interact. energy: -1.521 local terms energy: -168.784974 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -453.065001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.065001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.065001 (E_RNA) where: Base-Base interactions energy: -296.499 where: short stacking energy: -131.336 Base-Backbone interact. energy: -1.325 local terms energy: -155.240496 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -450.723804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.723804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723804 (E_RNA) where: Base-Base interactions energy: -293.650 where: short stacking energy: -132.525 Base-Backbone interact. energy: -1.271 local terms energy: -155.803283 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -270.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.961712 (E_RNA) where: Base-Base interactions energy: -144.706 where: short stacking energy: -75.614 Base-Backbone interact. energy: 1.845 local terms energy: -128.100626 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -713.034591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.034591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.034591 (E_RNA) where: Base-Base interactions energy: -494.211 where: short stacking energy: -208.839 Base-Backbone interact. energy: -1.940 local terms energy: -216.883900 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -62.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -698.106588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.106588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.106588 (E_RNA) where: Base-Base interactions energy: -488.419 where: short stacking energy: -207.436 Base-Backbone interact. energy: -0.784 local terms energy: -208.903130 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -657.924760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.924760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.924760 (E_RNA) where: Base-Base interactions energy: -454.341 where: short stacking energy: -194.926 Base-Backbone interact. energy: -1.256 local terms energy: -202.328516 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -54.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -638.834152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.834152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.834152 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.613 local terms energy: -199.902217 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -47.444 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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -609.167691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.167691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167691 (E_RNA) where: Base-Base interactions energy: -417.399 where: short stacking energy: -201.972 Base-Backbone interact. energy: -1.472 local terms energy: -190.296268 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -59.904 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -595.520817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520817 (E_RNA) where: Base-Base interactions energy: -416.518 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.453 local terms energy: -178.550087 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -496.663319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.663319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.663319 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.005 local terms energy: -169.830511 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -479.955102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.955102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955102 (E_RNA) where: Base-Base interactions energy: -319.911 where: short stacking energy: -154.198 Base-Backbone interact. energy: -2.467 local terms energy: -157.576959 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -431.383258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.383258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.383258 (E_RNA) where: Base-Base interactions energy: -288.656 where: short stacking energy: -116.360 Base-Backbone interact. energy: 0.816 local terms energy: -143.542606 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -36.139 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -14.945 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -279.936032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.936032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.936032 (E_RNA) where: Base-Base interactions energy: -141.807 where: short stacking energy: -79.682 Base-Backbone interact. energy: -0.245 local terms energy: -137.883495 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -17.077 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: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -715.085079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.085079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.085079 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -220.401 Base-Backbone interact. energy: -1.347 local terms energy: -215.856302 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -60.854 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -704.611223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.611223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.611223 (E_RNA) where: Base-Base interactions energy: -500.029 where: short stacking energy: -209.840 Base-Backbone interact. energy: -1.650 local terms energy: -202.932641 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -649.493387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.493387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.493387 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -181.604 Base-Backbone interact. energy: -1.520 local terms energy: -199.841115 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -654.420756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.420756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.420756 (E_RNA) where: Base-Base interactions energy: -454.123 where: short stacking energy: -198.277 Base-Backbone interact. energy: -0.930 local terms energy: -199.367724 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -617.252546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.252546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.252546 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -178.888 Base-Backbone interact. energy: -0.694 local terms energy: -200.204266 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -55.784 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: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -579.220200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.220200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220200 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -169.372 Base-Backbone interact. energy: 1.092 local terms energy: -178.812693 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -495.055977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.055977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.055977 (E_RNA) where: Base-Base interactions energy: -341.370 where: short stacking energy: -140.122 Base-Backbone interact. energy: 0.793 local terms energy: -154.478561 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -501.510125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.510125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.510125 (E_RNA) where: Base-Base interactions energy: -336.460 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.718 local terms energy: -164.331915 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -32.394 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -428.011554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.011554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.011554 (E_RNA) where: Base-Base interactions energy: -288.073 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.832 local terms energy: -139.106212 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -325.812791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.812791 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -81.899 Base-Backbone interact. energy: -1.973 local terms energy: -135.839092 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -13.588 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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -708.792100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.792100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.792100 (E_RNA) where: Base-Base interactions energy: -489.630 where: short stacking energy: -214.485 Base-Backbone interact. energy: -1.779 local terms energy: -217.383838 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -712.191215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.191215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.191215 (E_RNA) where: Base-Base interactions energy: -505.210 where: short stacking energy: -209.952 Base-Backbone interact. energy: -0.449 local terms energy: -206.532614 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -680.906469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.906469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.906469 (E_RNA) where: Base-Base interactions energy: -464.682 where: short stacking energy: -186.155 Base-Backbone interact. energy: -2.420 local terms energy: -213.804572 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -636.102740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.102740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.102740 (E_RNA) where: Base-Base interactions energy: -445.171 where: short stacking energy: -189.389 Base-Backbone interact. energy: -0.643 local terms energy: -190.288214 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -604.778454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.778454 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -183.718 Base-Backbone interact. energy: -0.350 local terms energy: -184.063535 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -45.962 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: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -592.568445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568445 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -172.048 Base-Backbone interact. energy: -1.269 local terms energy: -168.709902 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -48.012 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -508.869216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.869216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.869216 (E_RNA) where: Base-Base interactions energy: -334.870 where: short stacking energy: -155.374 Base-Backbone interact. energy: -1.189 local terms energy: -172.810181 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -41.609 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: 461 Temperature: 1.250000 Total energy: -466.072114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.072114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.072114 (E_RNA) where: Base-Base interactions energy: -302.375 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.311 local terms energy: -163.386107 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -22.224 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -442.142325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.142325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.142325 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -118.109 Base-Backbone interact. energy: 1.217 local terms energy: -161.139925 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -20.133 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: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -312.258447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.258447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.258447 (E_RNA) where: Base-Base interactions energy: -176.801 where: short stacking energy: -98.760 Base-Backbone interact. energy: 0.301 local terms energy: -135.758571 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -714.704818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.704818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.704818 (E_RNA) where: Base-Base interactions energy: -500.156 where: short stacking energy: -205.935 Base-Backbone interact. energy: -0.135 local terms energy: -214.414151 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -710.078218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.078218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.078218 (E_RNA) where: Base-Base interactions energy: -502.629 where: short stacking energy: -223.506 Base-Backbone interact. energy: -0.646 local terms energy: -206.803451 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -61.651 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -667.646290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.646290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.646290 (E_RNA) where: Base-Base interactions energy: -460.731 where: short stacking energy: -190.693 Base-Backbone interact. energy: -1.101 local terms energy: -205.814724 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -33.538 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -672.946727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.946727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.946727 (E_RNA) where: Base-Base interactions energy: -464.601 where: short stacking energy: -216.835 Base-Backbone interact. energy: -2.134 local terms energy: -206.210988 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -58.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -614.459200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.459200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.459200 (E_RNA) where: Base-Base interactions energy: -428.761 where: short stacking energy: -183.688 Base-Backbone interact. energy: 0.462 local terms energy: -186.160710 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.784 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -597.406876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.406876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406876 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -177.897 Base-Backbone interact. energy: -1.477 local terms energy: -190.955812 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -54.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -503.971074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.971074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.971074 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -162.168 Base-Backbone interact. energy: -1.015 local terms energy: -157.900656 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -486.754178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.754178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.754178 (E_RNA) where: Base-Base interactions energy: -338.465 where: short stacking energy: -134.377 Base-Backbone interact. energy: -1.135 local terms energy: -147.153487 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -440.829583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.829583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.829583 (E_RNA) where: Base-Base interactions energy: -282.856 where: short stacking energy: -133.036 Base-Backbone interact. energy: -1.330 local terms energy: -156.643424 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -316.257885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.257885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.257885 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.426 local terms energy: -131.931167 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -20.659 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: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -712.474112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.474112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.474112 (E_RNA) where: Base-Base interactions energy: -501.161 where: short stacking energy: -208.901 Base-Backbone interact. energy: -1.467 local terms energy: -209.845247 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -59.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -689.972813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.972813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.972813 (E_RNA) where: Base-Base interactions energy: -480.547 where: short stacking energy: -212.285 Base-Backbone interact. energy: -0.585 local terms energy: -208.841011 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -654.919825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.919825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.919825 (E_RNA) where: Base-Base interactions energy: -449.184 where: short stacking energy: -190.472 Base-Backbone interact. energy: -3.044 local terms energy: -202.691584 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -692.861993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.861993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.861993 (E_RNA) where: Base-Base interactions energy: -492.136 where: short stacking energy: -206.797 Base-Backbone interact. energy: -0.702 local terms energy: -200.023949 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -56.464 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: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -600.186273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.186273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186273 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -183.747 Base-Backbone interact. energy: -0.093 local terms energy: -183.889949 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -580.683088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.683088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683088 (E_RNA) where: Base-Base interactions energy: -389.664 where: short stacking energy: -184.824 Base-Backbone interact. energy: -0.006 local terms energy: -191.012936 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -497.371403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.371403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.371403 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.540 local terms energy: -170.119687 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -43.067 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -458.977804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.977804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.977804 (E_RNA) where: Base-Base interactions energy: -297.889 where: short stacking energy: -129.078 Base-Backbone interact. energy: -1.109 local terms energy: -159.979237 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -457.543951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.543951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.543951 (E_RNA) where: Base-Base interactions energy: -309.417 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.255 local terms energy: -147.871950 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -313.817213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.817213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.817213 (E_RNA) where: Base-Base interactions energy: -187.556 where: short stacking energy: -114.074 Base-Backbone interact. energy: -0.462 local terms energy: -125.798988 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -18.365 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -734.622620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.622620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.622620 (E_RNA) where: Base-Base interactions energy: -510.069 where: short stacking energy: -220.829 Base-Backbone interact. energy: -0.964 local terms energy: -223.589864 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -62.304 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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -714.805528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.805528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.805528 (E_RNA) where: Base-Base interactions energy: -493.457 where: short stacking energy: -192.332 Base-Backbone interact. energy: -1.248 local terms energy: -220.099748 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -52.802 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -704.189955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.189955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.189955 (E_RNA) where: Base-Base interactions energy: -496.326 where: short stacking energy: -218.293 Base-Backbone interact. energy: -0.133 local terms energy: -207.731080 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -59.107 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: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -668.938075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.938075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.938075 (E_RNA) where: Base-Base interactions energy: -453.739 where: short stacking energy: -192.847 Base-Backbone interact. energy: -0.060 local terms energy: -215.138917 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -635.283496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.283496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.283496 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -199.621 Base-Backbone interact. energy: -1.091 local terms energy: -196.885853 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -29.913 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: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -621.546575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.546575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.546575 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -192.159 Base-Backbone interact. energy: -0.289 local terms energy: -202.297901 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -63.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -475.942145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.942145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.942145 (E_RNA) where: Base-Base interactions energy: -307.916 where: short stacking energy: -131.085 Base-Backbone interact. energy: 0.410 local terms energy: -168.435904 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -469.009453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.009453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.009453 (E_RNA) where: Base-Base interactions energy: -304.598 where: short stacking energy: -136.665 Base-Backbone interact. energy: -0.818 local terms energy: -163.593778 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -480.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.805570 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -140.688 Base-Backbone interact. energy: 3.799 local terms energy: -156.510374 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -300.737683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.737683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.737683 (E_RNA) where: Base-Base interactions energy: -158.294 where: short stacking energy: -85.099 Base-Backbone interact. energy: -0.478 local terms energy: -141.965744 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -725.479783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.479783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.479783 (E_RNA) where: Base-Base interactions energy: -509.918 where: short stacking energy: -215.466 Base-Backbone interact. energy: 0.026 local terms energy: -215.587528 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -62.440 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -719.646329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.646329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.646329 (E_RNA) where: Base-Base interactions energy: -497.775 where: short stacking energy: -217.784 Base-Backbone interact. energy: -1.849 local terms energy: -220.021503 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -59.861 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: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -688.838410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.838410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.838410 (E_RNA) where: Base-Base interactions energy: -476.029 where: short stacking energy: -202.976 Base-Backbone interact. energy: -2.138 local terms energy: -210.670871 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -647.499031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.499031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.499031 (E_RNA) where: Base-Base interactions energy: -451.450 where: short stacking energy: -200.538 Base-Backbone interact. energy: -1.070 local terms energy: -194.978072 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -626.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.364074 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -178.423 Base-Backbone interact. energy: -0.850 local terms energy: -190.523517 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -605.388342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.388342 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -175.070 Base-Backbone interact. energy: -0.178 local terms energy: -186.058030 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -44.358 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -461.068059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.068059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.068059 (E_RNA) where: Base-Base interactions energy: -302.048 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.918 local terms energy: -158.102118 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -517.815663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.815663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.815663 (E_RNA) where: Base-Base interactions energy: -352.940 where: short stacking energy: -167.448 Base-Backbone interact. energy: 0.535 local terms energy: -165.410266 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -450.777878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.777878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.777878 (E_RNA) where: Base-Base interactions energy: -291.264 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.951 local terms energy: -158.562510 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -296.644542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.644542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.644542 (E_RNA) where: Base-Base interactions energy: -172.200 where: short stacking energy: -91.550 Base-Backbone interact. energy: -0.099 local terms energy: -124.345963 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -746.305417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.305417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.305417 (E_RNA) where: Base-Base interactions energy: -533.481 where: short stacking energy: -222.309 Base-Backbone interact. energy: -0.233 local terms energy: -212.590845 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -707.820644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.820644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.820644 (E_RNA) where: Base-Base interactions energy: -492.157 where: short stacking energy: -211.650 Base-Backbone interact. energy: -2.232 local terms energy: -213.431195 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -649.473546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.473546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.473546 (E_RNA) where: Base-Base interactions energy: -458.003 where: short stacking energy: -203.987 Base-Backbone interact. energy: -0.028 local terms energy: -191.442359 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -663.797858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.797858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.797858 (E_RNA) where: Base-Base interactions energy: -469.818 where: short stacking energy: -191.046 Base-Backbone interact. energy: -1.485 local terms energy: -192.494544 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -638.265618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.265618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.265618 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -177.103 Base-Backbone interact. energy: -1.592 local terms energy: -203.647479 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -47.514 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: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -614.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.386620 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -186.004 Base-Backbone interact. energy: -1.556 local terms energy: -191.920042 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -462.554893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.554893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.554893 (E_RNA) where: Base-Base interactions energy: -312.154 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.588 local terms energy: -149.812747 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -37.177 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -440.349006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.349006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.349006 (E_RNA) where: Base-Base interactions energy: -288.153 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.024 local terms energy: -152.172418 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -454.574059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.574059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.574059 (E_RNA) where: Base-Base interactions energy: -293.957 where: short stacking energy: -126.228 Base-Backbone interact. energy: -1.010 local terms energy: -159.606899 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -296.079267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.079267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.079267 (E_RNA) where: Base-Base interactions energy: -163.015 where: short stacking energy: -80.922 Base-Backbone interact. energy: -1.011 local terms energy: -132.052427 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -732.165014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.165014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.165014 (E_RNA) where: Base-Base interactions energy: -515.951 where: short stacking energy: -206.874 Base-Backbone interact. energy: -1.602 local terms energy: -214.611970 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -59.967 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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -721.903415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.903415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.903415 (E_RNA) where: Base-Base interactions energy: -511.106 where: short stacking energy: -216.039 Base-Backbone interact. energy: -2.174 local terms energy: -208.622990 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -670.566142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.566142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.566142 (E_RNA) where: Base-Base interactions energy: -467.696 where: short stacking energy: -200.977 Base-Backbone interact. energy: -0.659 local terms energy: -202.210339 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -658.141318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.141318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.141318 (E_RNA) where: Base-Base interactions energy: -467.076 where: short stacking energy: -196.428 Base-Backbone interact. energy: 0.404 local terms energy: -191.469163 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -657.605234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.605234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.605234 (E_RNA) where: Base-Base interactions energy: -475.054 where: short stacking energy: -187.028 Base-Backbone interact. energy: -2.165 local terms energy: -180.386177 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -601.691245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.691245 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -166.909 Base-Backbone interact. energy: 1.294 local terms energy: -202.656054 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -474.111506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.111506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.111506 (E_RNA) where: Base-Base interactions energy: -306.132 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.421 local terms energy: -167.558067 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -28.161 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -460.679815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.679815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.679815 (E_RNA) where: Base-Base interactions energy: -308.087 where: short stacking energy: -134.436 Base-Backbone interact. energy: -0.488 local terms energy: -152.105342 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -24.707 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -447.555861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.555861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.555861 (E_RNA) where: Base-Base interactions energy: -291.919 where: short stacking energy: -129.865 Base-Backbone interact. energy: 2.874 local terms energy: -158.511239 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.719 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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -303.277849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.277849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.277849 (E_RNA) where: Base-Base interactions energy: -178.899 where: short stacking energy: -87.217 Base-Backbone interact. energy: 0.810 local terms energy: -125.188907 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -735.015931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.015931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.015931 (E_RNA) where: Base-Base interactions energy: -516.291 where: short stacking energy: -221.055 Base-Backbone interact. energy: -2.019 local terms energy: -216.705737 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -55.292 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -737.461133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.461133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.461133 (E_RNA) where: Base-Base interactions energy: -515.016 where: short stacking energy: -215.102 Base-Backbone interact. energy: -1.194 local terms energy: -221.251304 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -58.674 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -664.332059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.332059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.332059 (E_RNA) where: Base-Base interactions energy: -462.424 where: short stacking energy: -206.772 Base-Backbone interact. energy: -1.951 local terms energy: -199.957078 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -55.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -649.433997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.433997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.433997 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -179.850 Base-Backbone interact. energy: -2.013 local terms energy: -212.251256 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -47.062 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -608.051367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.051367 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.438 local terms energy: -188.674279 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.516 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -633.168703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.168703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.168703 (E_RNA) where: Base-Base interactions energy: -444.049 where: short stacking energy: -181.863 Base-Backbone interact. energy: -0.642 local terms energy: -188.477925 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -477.686190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.686190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.686190 (E_RNA) where: Base-Base interactions energy: -328.242 where: short stacking energy: -153.586 Base-Backbone interact. energy: 1.060 local terms energy: -150.504533 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -457.588321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.588321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.588321 (E_RNA) where: Base-Base interactions energy: -303.700 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.505 local terms energy: -153.382839 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -474.115989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.115989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.115989 (E_RNA) where: Base-Base interactions energy: -300.447 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.610 local terms energy: -173.058925 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -289.433724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.433724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.433724 (E_RNA) where: Base-Base interactions energy: -165.121 where: short stacking energy: -80.026 Base-Backbone interact. energy: -1.213 local terms energy: -123.099458 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -724.805518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.805518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.805518 (E_RNA) where: Base-Base interactions energy: -510.934 where: short stacking energy: -202.221 Base-Backbone interact. energy: 0.213 local terms energy: -214.084635 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -670.491374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.491374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.491374 (E_RNA) where: Base-Base interactions energy: -462.089 where: short stacking energy: -186.545 Base-Backbone interact. energy: -1.889 local terms energy: -206.513940 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -701.816914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.816914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.816914 (E_RNA) where: Base-Base interactions energy: -495.085 where: short stacking energy: -195.365 Base-Backbone interact. energy: -0.832 local terms energy: -205.900056 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -628.141403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.141403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.141403 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -192.329 Base-Backbone interact. energy: 0.280 local terms energy: -193.741817 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -588.769146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.769146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769146 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -180.776 Base-Backbone interact. energy: -0.060 local terms energy: -163.223676 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -42.967 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: 469 Temperature: 1.150000 Total energy: -636.187296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.187296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.187296 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -187.525 Base-Backbone interact. energy: 4.871 local terms energy: -199.004305 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -50.690 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -470.927890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.927890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.927890 (E_RNA) where: Base-Base interactions energy: -306.494 where: short stacking energy: -138.439 Base-Backbone interact. energy: -2.006 local terms energy: -162.428075 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -469.326382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.326382 (E_RNA) where: Base-Base interactions energy: -313.022 where: short stacking energy: -146.357 Base-Backbone interact. energy: -0.700 local terms energy: -155.604564 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -31.368 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -444.144637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.144637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.144637 (E_RNA) where: Base-Base interactions energy: -294.241 where: short stacking energy: -131.848 Base-Backbone interact. energy: 0.518 local terms energy: -150.421494 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -24.442 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: 469 Temperature: 1.350000 Total energy: -304.124412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.124412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.124412 (E_RNA) where: Base-Base interactions energy: -166.120 where: short stacking energy: -91.055 Base-Backbone interact. energy: -1.988 local terms energy: -136.015905 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -682.981536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.981536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.981536 (E_RNA) where: Base-Base interactions energy: -481.339 where: short stacking energy: -184.366 Base-Backbone interact. energy: -1.846 local terms energy: -199.795805 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -46.195 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -716.535944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.535944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.535944 (E_RNA) where: Base-Base interactions energy: -506.661 where: short stacking energy: -218.773 Base-Backbone interact. energy: -1.056 local terms energy: -208.819077 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -695.774449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.774449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.774449 (E_RNA) where: Base-Base interactions energy: -487.740 where: short stacking energy: -201.755 Base-Backbone interact. energy: -0.319 local terms energy: -207.715544 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -33.719 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -641.427884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.427884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.427884 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -185.652 Base-Backbone interact. energy: -0.681 local terms energy: -193.674688 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -605.749509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749509 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -187.796 Base-Backbone interact. energy: -0.097 local terms energy: -184.516856 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -45.734 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: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -568.558073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558073 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -162.906 Base-Backbone interact. energy: -2.852 local terms energy: -162.927471 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -516.964111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.964111 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -149.201 Base-Backbone interact. energy: -1.378 local terms energy: -178.527322 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -462.645543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.645543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.645543 (E_RNA) where: Base-Base interactions energy: -301.548 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.149 local terms energy: -160.948455 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -414.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.118862 (E_RNA) where: Base-Base interactions energy: -269.132 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.185 local terms energy: -144.801826 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -317.630622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.630622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.630622 (E_RNA) where: Base-Base interactions energy: -184.969 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.396 local terms energy: -132.265798 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -676.672350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.672350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.672350 (E_RNA) where: Base-Base interactions energy: -473.140 where: short stacking energy: -190.784 Base-Backbone interact. energy: 1.531 local terms energy: -205.063499 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -711.897560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.897560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.897560 (E_RNA) where: Base-Base interactions energy: -508.599 where: short stacking energy: -201.954 Base-Backbone interact. energy: 0.130 local terms energy: -203.428623 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -676.762489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.762489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.762489 (E_RNA) where: Base-Base interactions energy: -459.576 where: short stacking energy: -195.465 Base-Backbone interact. energy: -1.842 local terms energy: -215.345267 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -651.695126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.695126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.695126 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -200.378 Base-Backbone interact. energy: -0.138 local terms energy: -199.840557 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -50.654 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: 471 Temperature: 1.100000 Total energy: -614.919871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.919871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.919871 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -178.725 Base-Backbone interact. energy: -0.796 local terms energy: -180.329349 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -21.964 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -602.847425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.847425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847425 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -183.213 Base-Backbone interact. energy: -1.279 local terms energy: -174.337286 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -503.789096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.789096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.789096 (E_RNA) where: Base-Base interactions energy: -345.905 where: short stacking energy: -149.194 Base-Backbone interact. energy: -2.300 local terms energy: -155.583891 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -467.039596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.039596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.039596 (E_RNA) where: Base-Base interactions energy: -305.089 where: short stacking energy: -140.107 Base-Backbone interact. energy: 0.068 local terms energy: -162.018423 where: bonds (distance) C4'-P energy: -34.496 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -30.988 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: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -417.517239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.517239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.517239 (E_RNA) where: Base-Base interactions energy: -284.816 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.931 local terms energy: -131.770744 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -27.360 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -305.904982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.904982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.904982 (E_RNA) where: Base-Base interactions energy: -179.796 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.381 local terms energy: -125.727857 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -718.937705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.937705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.937705 (E_RNA) where: Base-Base interactions energy: -501.407 where: short stacking energy: -208.356 Base-Backbone interact. energy: -1.016 local terms energy: -216.514989 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -54.224 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -677.430553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.430553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.430553 (E_RNA) where: Base-Base interactions energy: -476.189 where: short stacking energy: -200.092 Base-Backbone interact. energy: -1.507 local terms energy: -199.734676 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -686.314701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.314701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.314701 (E_RNA) where: Base-Base interactions energy: -466.867 where: short stacking energy: -205.358 Base-Backbone interact. energy: -0.984 local terms energy: -218.463671 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -34.148 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -659.623653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.623653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.623653 (E_RNA) where: Base-Base interactions energy: -464.075 where: short stacking energy: -205.586 Base-Backbone interact. energy: -1.490 local terms energy: -194.058661 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -54.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -612.813211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.813211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.813211 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -190.302 Base-Backbone interact. energy: -0.611 local terms energy: -202.856059 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -601.590645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.590645 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -176.770 Base-Backbone interact. energy: 3.331 local terms energy: -180.204787 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -43.912 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: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -449.820880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.820880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.820880 (E_RNA) where: Base-Base interactions energy: -296.707 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.401 local terms energy: -152.713105 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -26.006 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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -456.287566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.287566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.287566 (E_RNA) where: Base-Base interactions energy: -303.416 where: short stacking energy: -148.214 Base-Backbone interact. energy: -1.271 local terms energy: -151.599853 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -442.668754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.668754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.668754 (E_RNA) where: Base-Base interactions energy: -293.985 where: short stacking energy: -134.327 Base-Backbone interact. energy: -1.304 local terms energy: -147.379090 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -278.711070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.711070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.711070 (E_RNA) where: Base-Base interactions energy: -144.609 where: short stacking energy: -72.893 Base-Backbone interact. energy: 0.425 local terms energy: -134.526970 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -728.398017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.398017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.398017 (E_RNA) where: Base-Base interactions energy: -513.277 where: short stacking energy: -216.416 Base-Backbone interact. energy: 1.212 local terms energy: -216.332443 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -685.734882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.734882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.734882 (E_RNA) where: Base-Base interactions energy: -475.626 where: short stacking energy: -212.099 Base-Backbone interact. energy: -1.467 local terms energy: -208.642153 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -661.996198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.996198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.996198 (E_RNA) where: Base-Base interactions energy: -468.124 where: short stacking energy: -200.717 Base-Backbone interact. energy: -0.226 local terms energy: -193.645722 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -631.406520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.406520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.406520 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -181.628 Base-Backbone interact. energy: -1.214 local terms energy: -189.195520 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -621.050932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.050932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.050932 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -193.144 Base-Backbone interact. energy: -1.149 local terms energy: -189.469675 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -54.256 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: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -612.644457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.644457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.644457 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -183.010 Base-Backbone interact. energy: -1.047 local terms energy: -188.694584 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -44.613 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -470.610915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.610915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.610915 (E_RNA) where: Base-Base interactions energy: -304.231 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.479 local terms energy: -165.900217 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -461.103325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.103325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.103325 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -134.801 Base-Backbone interact. energy: -4.095 local terms energy: -160.800391 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -457.277242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.277242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.277242 (E_RNA) where: Base-Base interactions energy: -299.347 where: short stacking energy: -132.289 Base-Backbone interact. energy: 0.549 local terms energy: -158.479001 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -321.237382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.237382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.237382 (E_RNA) where: Base-Base interactions energy: -192.197 where: short stacking energy: -112.584 Base-Backbone interact. energy: -1.562 local terms energy: -127.478480 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -3.506 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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -731.043528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.043528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.043528 (E_RNA) where: Base-Base interactions energy: -517.443 where: short stacking energy: -221.314 Base-Backbone interact. energy: 1.542 local terms energy: -215.142735 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -685.964870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.964870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.964870 (E_RNA) where: Base-Base interactions energy: -478.935 where: short stacking energy: -200.109 Base-Backbone interact. energy: -1.305 local terms energy: -205.724502 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -57.575 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: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -640.750392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.750392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.750392 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -171.209 Base-Backbone interact. energy: -1.097 local terms energy: -198.675568 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -638.456175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.456175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.456175 (E_RNA) where: Base-Base interactions energy: -454.415 where: short stacking energy: -178.273 Base-Backbone interact. energy: -1.481 local terms energy: -182.560427 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.898 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -626.879506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.879506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.879506 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -189.748 Base-Backbone interact. energy: -1.330 local terms energy: -178.017993 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -626.058496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.058496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.058496 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -190.548 Base-Backbone interact. energy: 2.619 local terms energy: -195.392674 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.268 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -477.006379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.006379 (E_RNA) where: Base-Base interactions energy: -306.772 where: short stacking energy: -143.228 Base-Backbone interact. energy: -1.451 local terms energy: -168.783453 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -442.372704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.372704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.372704 (E_RNA) where: Base-Base interactions energy: -297.446 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.385 local terms energy: -144.541044 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -23.097 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -437.320422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.320422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.320422 (E_RNA) where: Base-Base interactions energy: -291.831 where: short stacking energy: -119.592 Base-Backbone interact. energy: 0.171 local terms energy: -145.660547 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -38.992 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -315.531480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.531480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.531480 (E_RNA) where: Base-Base interactions energy: -165.819 where: short stacking energy: -82.104 Base-Backbone interact. energy: 0.304 local terms energy: -150.016917 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -16.420 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: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -729.956369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.956369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.956369 (E_RNA) where: Base-Base interactions energy: -515.582 where: short stacking energy: -216.745 Base-Backbone interact. energy: -0.698 local terms energy: -213.676599 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -56.683 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: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -687.654474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.654474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.654474 (E_RNA) where: Base-Base interactions energy: -463.097 where: short stacking energy: -211.914 Base-Backbone interact. energy: -3.454 local terms energy: -221.103421 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -622.519776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.519776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.519776 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -186.369 Base-Backbone interact. energy: -0.006 local terms energy: -192.429815 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -651.185743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.185743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.185743 (E_RNA) where: Base-Base interactions energy: -462.241 where: short stacking energy: -186.966 Base-Backbone interact. energy: -0.686 local terms energy: -188.258933 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -49.526 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -614.090847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.090847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.090847 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -189.519 Base-Backbone interact. energy: -0.611 local terms energy: -189.140257 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -614.276343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.276343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.276343 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.917 local terms energy: -187.296873 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -488.292944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.292944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.292944 (E_RNA) where: Base-Base interactions energy: -335.496 where: short stacking energy: -148.570 Base-Backbone interact. energy: -2.100 local terms energy: -150.696788 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -475.606636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.606636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.606636 (E_RNA) where: Base-Base interactions energy: -313.132 where: short stacking energy: -137.411 Base-Backbone interact. energy: -0.834 local terms energy: -161.640684 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -428.501530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.501530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.501530 (E_RNA) where: Base-Base interactions energy: -285.278 where: short stacking energy: -129.268 Base-Backbone interact. energy: -1.024 local terms energy: -142.199366 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -318.327597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.327597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.327597 (E_RNA) where: Base-Base interactions energy: -180.861 where: short stacking energy: -93.574 Base-Backbone interact. energy: 0.241 local terms energy: -137.707927 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -13.318 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -721.499106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.499106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.499106 (E_RNA) where: Base-Base interactions energy: -512.460 where: short stacking energy: -206.849 Base-Backbone interact. energy: -0.107 local terms energy: -208.931965 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -686.355606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.355606 (E_RNA) where: Base-Base interactions energy: -477.684 where: short stacking energy: -214.932 Base-Backbone interact. energy: -1.621 local terms energy: -207.050777 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -649.851361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.851361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.851361 (E_RNA) where: Base-Base interactions energy: -453.824 where: short stacking energy: -191.579 Base-Backbone interact. energy: -3.020 local terms energy: -193.007472 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -647.419712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.419712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.419712 (E_RNA) where: Base-Base interactions energy: -454.705 where: short stacking energy: -192.795 Base-Backbone interact. energy: -1.277 local terms energy: -191.437992 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -57.395 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -607.338341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.338341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.338341 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -187.976 Base-Backbone interact. energy: -0.158 local terms energy: -188.962712 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -26.787 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: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -608.511915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.511915 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -177.602 Base-Backbone interact. energy: -1.753 local terms energy: -184.689688 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -50.467 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -499.388284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.388284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.388284 (E_RNA) where: Base-Base interactions energy: -320.285 where: short stacking energy: -152.666 Base-Backbone interact. energy: -1.942 local terms energy: -177.161642 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -455.532556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.532556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.532556 (E_RNA) where: Base-Base interactions energy: -291.902 where: short stacking energy: -115.955 Base-Backbone interact. energy: -1.160 local terms energy: -162.470872 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -17.411 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -460.527917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.527917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527917 (E_RNA) where: Base-Base interactions energy: -313.620 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.611 local terms energy: -146.297164 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -296.138947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.138947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.138947 (E_RNA) where: Base-Base interactions energy: -172.737 where: short stacking energy: -91.503 Base-Backbone interact. energy: -1.083 local terms energy: -122.319327 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -21.309 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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -725.743376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.743376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.743376 (E_RNA) where: Base-Base interactions energy: -519.226 where: short stacking energy: -216.518 Base-Backbone interact. energy: 2.564 local terms energy: -209.081462 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -704.782652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.782652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.782652 (E_RNA) where: Base-Base interactions energy: -487.787 where: short stacking energy: -219.168 Base-Backbone interact. energy: 3.852 local terms energy: -220.847552 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -34.947 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -657.155530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.155530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.155530 (E_RNA) where: Base-Base interactions energy: -463.212 where: short stacking energy: -185.772 Base-Backbone interact. energy: -1.978 local terms energy: -191.965669 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -668.045848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.045848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.045848 (E_RNA) where: Base-Base interactions energy: -451.769 where: short stacking energy: -191.051 Base-Backbone interact. energy: -1.042 local terms energy: -215.234384 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -30.650 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: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -621.768940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.768940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.768940 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -186.097 Base-Backbone interact. energy: -0.297 local terms energy: -194.059752 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -52.698 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: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -613.520037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.520037 (E_RNA) where: Base-Base interactions energy: -429.980 where: short stacking energy: -182.540 Base-Backbone interact. energy: -2.179 local terms energy: -181.360501 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -451.653942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.653942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.653942 (E_RNA) where: Base-Base interactions energy: -286.580 where: short stacking energy: -136.766 Base-Backbone interact. energy: 0.254 local terms energy: -165.328665 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -18.270 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: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -491.674302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.674302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.674302 (E_RNA) where: Base-Base interactions energy: -326.634 where: short stacking energy: -160.203 Base-Backbone interact. energy: 0.432 local terms energy: -165.472543 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -456.375083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.375083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.375083 (E_RNA) where: Base-Base interactions energy: -306.498 where: short stacking energy: -135.257 Base-Backbone interact. energy: -1.272 local terms energy: -148.605193 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -25.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -303.906438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.906438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.906438 (E_RNA) where: Base-Base interactions energy: -187.162 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.726 local terms energy: -116.018731 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -712.803479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.803479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.803479 (E_RNA) where: Base-Base interactions energy: -507.118 where: short stacking energy: -206.104 Base-Backbone interact. energy: -0.369 local terms energy: -205.315752 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -689.625403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.625403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.625403 (E_RNA) where: Base-Base interactions energy: -479.942 where: short stacking energy: -212.904 Base-Backbone interact. energy: -1.425 local terms energy: -208.258897 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -32.966 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: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -664.627816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.627816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.627816 (E_RNA) where: Base-Base interactions energy: -461.849 where: short stacking energy: -194.137 Base-Backbone interact. energy: -2.919 local terms energy: -199.860402 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -639.644748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.644748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.644748 (E_RNA) where: Base-Base interactions energy: -447.487 where: short stacking energy: -180.977 Base-Backbone interact. energy: -0.513 local terms energy: -191.644752 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -45.344 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -628.072424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.072424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.072424 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.674 local terms energy: -188.793551 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -45.048 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -603.108145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.108145 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -184.544 Base-Backbone interact. energy: 0.702 local terms energy: -191.579849 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -29.882 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: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -533.288120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.288120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.288120 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -154.820 Base-Backbone interact. energy: -1.358 local terms energy: -165.095304 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -461.626149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.626149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.626149 (E_RNA) where: Base-Base interactions energy: -292.417 where: short stacking energy: -132.938 Base-Backbone interact. energy: -1.010 local terms energy: -168.198734 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -23.551 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: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -434.383181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.383181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.383181 (E_RNA) where: Base-Base interactions energy: -296.449 where: short stacking energy: -130.371 Base-Backbone interact. energy: -0.346 local terms energy: -137.588244 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -299.448798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.448798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.448798 (E_RNA) where: Base-Base interactions energy: -163.726 where: short stacking energy: -72.681 Base-Backbone interact. energy: -0.150 local terms energy: -135.573241 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -719.726204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.726204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.726204 (E_RNA) where: Base-Base interactions energy: -509.131 where: short stacking energy: -201.838 Base-Backbone interact. energy: 0.167 local terms energy: -210.762470 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -56.495 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -712.845745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.845745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.845745 (E_RNA) where: Base-Base interactions energy: -494.677 where: short stacking energy: -208.505 Base-Backbone interact. energy: -1.595 local terms energy: -216.573747 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -53.645 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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -671.551519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.551519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.551519 (E_RNA) where: Base-Base interactions energy: -470.469 where: short stacking energy: -191.695 Base-Backbone interact. energy: -3.263 local terms energy: -197.820459 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -664.363834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.363834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.363834 (E_RNA) where: Base-Base interactions energy: -459.174 where: short stacking energy: -184.593 Base-Backbone interact. energy: -2.193 local terms energy: -202.997046 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -55.420 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: 479 Temperature: 1.100000 Total energy: -625.517136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.517136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.517136 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -182.126 Base-Backbone interact. energy: -0.375 local terms energy: -186.895337 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -609.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687951 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -172.454 Base-Backbone interact. energy: -1.250 local terms energy: -187.089242 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -45.380 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: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -527.981796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.981796 (E_RNA) where: Base-Base interactions energy: -359.268 where: short stacking energy: -155.094 Base-Backbone interact. energy: -1.645 local terms energy: -167.069112 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -440.699609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.699609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699609 (E_RNA) where: Base-Base interactions energy: -287.793 where: short stacking energy: -121.546 Base-Backbone interact. energy: -1.583 local terms energy: -151.323178 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -20.829 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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -464.217280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.217280 (E_RNA) where: Base-Base interactions energy: -301.032 where: short stacking energy: -158.590 Base-Backbone interact. energy: -1.427 local terms energy: -161.758078 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -297.248837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.248837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.248837 (E_RNA) where: Base-Base interactions energy: -173.724 where: short stacking energy: -84.466 Base-Backbone interact. energy: -0.370 local terms energy: -123.154975 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -697.175470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.175470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.175470 (E_RNA) where: Base-Base interactions energy: -482.167 where: short stacking energy: -200.492 Base-Backbone interact. energy: -0.251 local terms energy: -214.757107 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -707.901631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.901631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.901631 (E_RNA) where: Base-Base interactions energy: -505.649 where: short stacking energy: -211.186 Base-Backbone interact. energy: -0.747 local terms energy: -201.505440 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -56.090 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: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -658.045120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.045120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.045120 (E_RNA) where: Base-Base interactions energy: -471.622 where: short stacking energy: -182.359 Base-Backbone interact. energy: -2.218 local terms energy: -184.205893 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -652.922666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.922666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.922666 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -203.060 Base-Backbone interact. energy: -0.295 local terms energy: -205.973849 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -630.140135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.140135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.140135 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -177.734 Base-Backbone interact. energy: -1.288 local terms energy: -191.490869 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -593.060062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060062 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -179.547 Base-Backbone interact. energy: -0.533 local terms energy: -181.450068 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -46.267 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -528.463207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.463207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463207 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.363 local terms energy: -171.040489 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -458.384858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.384858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.384858 (E_RNA) where: Base-Base interactions energy: -302.054 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.693 local terms energy: -155.637176 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -36.500 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: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -437.559430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.559430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.559430 (E_RNA) where: Base-Base interactions energy: -286.990 where: short stacking energy: -122.908 Base-Backbone interact. energy: -2.731 local terms energy: -147.838396 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -280.999908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.999908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.999908 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -92.706 Base-Backbone interact. energy: -1.142 local terms energy: -101.817734 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -7.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -707.773937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.773937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.773937 (E_RNA) where: Base-Base interactions energy: -488.052 where: short stacking energy: -209.562 Base-Backbone interact. energy: -0.468 local terms energy: -219.254153 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -725.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.676540 (E_RNA) where: Base-Base interactions energy: -508.078 where: short stacking energy: -210.905 Base-Backbone interact. energy: -0.270 local terms energy: -217.329206 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -59.351 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -660.947438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.947438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.947438 (E_RNA) where: Base-Base interactions energy: -460.107 where: short stacking energy: -199.176 Base-Backbone interact. energy: -1.878 local terms energy: -198.962455 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -645.871385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.871385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.871385 (E_RNA) where: Base-Base interactions energy: -454.226 where: short stacking energy: -188.149 Base-Backbone interact. energy: -0.450 local terms energy: -191.195521 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -55.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -623.146434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.146434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.146434 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -187.946 Base-Backbone interact. energy: -0.361 local terms energy: -195.661428 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -47.952 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: 481 Temperature: 1.150000 Total energy: -559.418995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.418995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.418995 (E_RNA) where: Base-Base interactions energy: -377.212 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.924 local terms energy: -181.282937 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -530.285727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.285727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.285727 (E_RNA) where: Base-Base interactions energy: -359.890 where: short stacking energy: -153.415 Base-Backbone interact. energy: -1.094 local terms energy: -169.301937 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -30.839 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: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -454.811922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.811922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.811922 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -138.169 Base-Backbone interact. energy: -1.160 local terms energy: -142.535211 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -28.312 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -424.057515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.057515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.057515 (E_RNA) where: Base-Base interactions energy: -279.376 where: short stacking energy: -119.080 Base-Backbone interact. energy: -1.907 local terms energy: -142.774954 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -295.283271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.283271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.283271 (E_RNA) where: Base-Base interactions energy: -166.556 where: short stacking energy: -90.194 Base-Backbone interact. energy: -0.367 local terms energy: -128.359821 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -8.662 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: 482 Temperature: 0.900000 Total energy: -733.525811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.525811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.525811 (E_RNA) where: Base-Base interactions energy: -517.676 where: short stacking energy: -214.912 Base-Backbone interact. energy: -1.771 local terms energy: -214.078976 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -697.433584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.433584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.433584 (E_RNA) where: Base-Base interactions energy: -479.528 where: short stacking energy: -206.477 Base-Backbone interact. energy: -1.342 local terms energy: -216.562673 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -665.598392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.598392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.598392 (E_RNA) where: Base-Base interactions energy: -452.378 where: short stacking energy: -204.312 Base-Backbone interact. energy: -2.823 local terms energy: -210.397394 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -645.434112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.434112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.434112 (E_RNA) where: Base-Base interactions energy: -454.174 where: short stacking energy: -190.288 Base-Backbone interact. energy: -0.910 local terms energy: -190.350000 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -675.630212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.630212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.630212 (E_RNA) where: Base-Base interactions energy: -466.102 where: short stacking energy: -196.219 Base-Backbone interact. energy: -1.844 local terms energy: -207.684667 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -59.558 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: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -554.079913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.079913 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.119 local terms energy: -183.276355 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -48.141 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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -532.239293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.239293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.239293 (E_RNA) where: Base-Base interactions energy: -370.044 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.824 local terms energy: -161.371197 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -41.981 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -475.326285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.326285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.326285 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.943 local terms energy: -173.530781 where: bonds (distance) C4'-P energy: -41.543 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -27.536 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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -444.645715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.645715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.645715 (E_RNA) where: Base-Base interactions energy: -305.023 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.110 local terms energy: -139.512797 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -24.740 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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -277.285701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.285701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.285701 (E_RNA) where: Base-Base interactions energy: -171.091 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.922 local terms energy: -105.272508 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: 5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -733.772440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.772440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.772440 (E_RNA) where: Base-Base interactions energy: -521.239 where: short stacking energy: -217.934 Base-Backbone interact. energy: -0.835 local terms energy: -211.698639 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -27.062 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -694.671804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.671804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.671804 (E_RNA) where: Base-Base interactions energy: -486.261 where: short stacking energy: -215.719 Base-Backbone interact. energy: -1.131 local terms energy: -207.280251 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -53.231 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: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -658.905982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.905982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.905982 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -194.352 Base-Backbone interact. energy: -0.240 local terms energy: -214.318832 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -58.408 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -657.804234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.804234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.804234 (E_RNA) where: Base-Base interactions energy: -457.875 where: short stacking energy: -189.702 Base-Backbone interact. energy: -1.820 local terms energy: -198.109350 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -632.187112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.187112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.187112 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -197.264 Base-Backbone interact. energy: -0.145 local terms energy: -201.317924 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -53.987 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -543.559029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.559029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.559029 (E_RNA) where: Base-Base interactions energy: -370.903 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.450 local terms energy: -172.205397 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -518.203400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.203400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.203400 (E_RNA) where: Base-Base interactions energy: -348.124 where: short stacking energy: -139.787 Base-Backbone interact. energy: -0.856 local terms energy: -169.223599 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -468.780733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.780733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.780733 (E_RNA) where: Base-Base interactions energy: -303.618 where: short stacking energy: -129.233 Base-Backbone interact. energy: 1.402 local terms energy: -166.565278 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -25.955 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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -429.276641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.276641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.276641 (E_RNA) where: Base-Base interactions energy: -282.755 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.900 local terms energy: -145.621637 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -279.405079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.405079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.405079 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -72.228 Base-Backbone interact. energy: -2.556 local terms energy: -132.149172 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -710.321376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.321376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.321376 (E_RNA) where: Base-Base interactions energy: -501.193 where: short stacking energy: -208.155 Base-Backbone interact. energy: -0.447 local terms energy: -208.681431 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -690.454351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.454351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.454351 (E_RNA) where: Base-Base interactions energy: -480.565 where: short stacking energy: -203.425 Base-Backbone interact. energy: -1.184 local terms energy: -208.705090 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -48.501 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -685.350921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.350921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.350921 (E_RNA) where: Base-Base interactions energy: -490.673 where: short stacking energy: -198.602 Base-Backbone interact. energy: 0.098 local terms energy: -194.776188 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -654.595772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.595772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.595772 (E_RNA) where: Base-Base interactions energy: -458.276 where: short stacking energy: -199.723 Base-Backbone interact. energy: -0.439 local terms energy: -195.881006 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -56.965 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: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -626.613718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.613718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.613718 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -182.855 Base-Backbone interact. energy: 1.505 local terms energy: -196.168447 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -28.877 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -549.596426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596426 (E_RNA) where: Base-Base interactions energy: -375.553 where: short stacking energy: -166.034 Base-Backbone interact. energy: 8.243 local terms energy: -182.287143 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -468.231940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.231940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.231940 (E_RNA) where: Base-Base interactions energy: -302.182 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.832 local terms energy: -165.217524 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -33.340 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -496.623783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.623783 (E_RNA) where: Base-Base interactions energy: -345.982 where: short stacking energy: -147.992 Base-Backbone interact. energy: 1.290 local terms energy: -151.931263 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -28.338 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: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -477.934333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.934333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.934333 (E_RNA) where: Base-Base interactions energy: -321.320 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.849 local terms energy: -155.765060 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -34.531 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: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -290.386242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.386242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.386242 (E_RNA) where: Base-Base interactions energy: -165.070 where: short stacking energy: -81.906 Base-Backbone interact. energy: 0.793 local terms energy: -126.108828 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -724.328520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.328520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.328520 (E_RNA) where: Base-Base interactions energy: -512.420 where: short stacking energy: -213.629 Base-Backbone interact. energy: -0.432 local terms energy: -211.476330 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -691.397558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.397558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.397558 (E_RNA) where: Base-Base interactions energy: -477.117 where: short stacking energy: -206.339 Base-Backbone interact. energy: -2.077 local terms energy: -212.204242 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -56.356 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -663.076053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.076053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.076053 (E_RNA) where: Base-Base interactions energy: -464.336 where: short stacking energy: -201.139 Base-Backbone interact. energy: -0.550 local terms energy: -198.189533 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -647.948741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.948741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.948741 (E_RNA) where: Base-Base interactions energy: -446.767 where: short stacking energy: -201.286 Base-Backbone interact. energy: -3.093 local terms energy: -198.088443 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -52.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -643.461912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.461912 (E_RNA) where: Base-Base interactions energy: -448.930 where: short stacking energy: -187.702 Base-Backbone interact. energy: -1.249 local terms energy: -193.282642 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -52.018 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -533.467378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.467378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.467378 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -173.770 Base-Backbone interact. energy: 0.671 local terms energy: -178.933366 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -512.016360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.016360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.016360 (E_RNA) where: Base-Base interactions energy: -342.647 where: short stacking energy: -149.169 Base-Backbone interact. energy: -1.534 local terms energy: -167.834880 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -463.565912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.565912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.565912 (E_RNA) where: Base-Base interactions energy: -301.146 where: short stacking energy: -139.853 Base-Backbone interact. energy: -1.304 local terms energy: -161.116208 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -490.535828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.535828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535828 (E_RNA) where: Base-Base interactions energy: -335.522 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.698 local terms energy: -154.315015 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -307.408958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.408958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.408958 (E_RNA) where: Base-Base interactions energy: -181.644 where: short stacking energy: -95.145 Base-Backbone interact. energy: -0.129 local terms energy: -125.636350 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -726.338098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.338098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.338098 (E_RNA) where: Base-Base interactions energy: -515.035 where: short stacking energy: -210.813 Base-Backbone interact. energy: -0.190 local terms energy: -211.113671 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -685.651122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.651122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.651122 (E_RNA) where: Base-Base interactions energy: -470.424 where: short stacking energy: -206.899 Base-Backbone interact. energy: -1.356 local terms energy: -213.870590 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -658.801902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.801902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.801902 (E_RNA) where: Base-Base interactions energy: -451.484 where: short stacking energy: -186.975 Base-Backbone interact. energy: -2.758 local terms energy: -204.559231 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -641.159799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.159799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.159799 (E_RNA) where: Base-Base interactions energy: -453.795 where: short stacking energy: -184.435 Base-Backbone interact. energy: -1.931 local terms energy: -185.434542 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -657.624177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.624177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.624177 (E_RNA) where: Base-Base interactions energy: -458.017 where: short stacking energy: -189.396 Base-Backbone interact. energy: -0.848 local terms energy: -198.758516 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -532.361808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.361808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361808 (E_RNA) where: Base-Base interactions energy: -348.508 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.358 local terms energy: -183.496161 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -494.667952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.667952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.667952 (E_RNA) where: Base-Base interactions energy: -324.905 where: short stacking energy: -153.036 Base-Backbone interact. energy: -1.684 local terms energy: -168.078715 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -470.441373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.441373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.441373 (E_RNA) where: Base-Base interactions energy: -310.518 where: short stacking energy: -152.900 Base-Backbone interact. energy: 0.785 local terms energy: -160.708354 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -476.477756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.477756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.477756 (E_RNA) where: Base-Base interactions energy: -315.640 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.424 local terms energy: -160.413784 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -318.333126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.333126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.333126 (E_RNA) where: Base-Base interactions energy: -182.645 where: short stacking energy: -90.331 Base-Backbone interact. energy: 0.562 local terms energy: -136.249933 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -732.072509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.072509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.072509 (E_RNA) where: Base-Base interactions energy: -524.246 where: short stacking energy: -214.362 Base-Backbone interact. energy: 0.199 local terms energy: -208.025591 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -669.703548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.703548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.703548 (E_RNA) where: Base-Base interactions energy: -464.995 where: short stacking energy: -197.184 Base-Backbone interact. energy: -0.640 local terms energy: -204.068644 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -58.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -690.368016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.368016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.368016 (E_RNA) where: Base-Base interactions energy: -482.940 where: short stacking energy: -209.252 Base-Backbone interact. energy: -0.220 local terms energy: -207.207195 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -59.176 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -647.586776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.586776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.586776 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -188.380 Base-Backbone interact. energy: -1.732 local terms energy: -198.815095 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -50.386 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -628.680843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.680843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.680843 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -187.299 Base-Backbone interact. energy: -2.235 local terms energy: -204.838558 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -50.436 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -557.046098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.046098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046098 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -172.673 Base-Backbone interact. energy: 1.589 local terms energy: -191.369993 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -533.947231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.947231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.947231 (E_RNA) where: Base-Base interactions energy: -359.205 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.895 local terms energy: -173.846883 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -472.058761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.058761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.058761 (E_RNA) where: Base-Base interactions energy: -308.154 where: short stacking energy: -135.830 Base-Backbone interact. energy: 0.273 local terms energy: -164.178161 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -467.484735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.484735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.484735 (E_RNA) where: Base-Base interactions energy: -312.594 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.458 local terms energy: -154.432867 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -29.642 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: 487 Temperature: 1.350000 Total energy: -394.047053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.047053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.047053 (E_RNA) where: Base-Base interactions energy: -253.451 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.086 local terms energy: -140.509531 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -727.187164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.187164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.187164 (E_RNA) where: Base-Base interactions energy: -505.284 where: short stacking energy: -223.310 Base-Backbone interact. energy: -0.498 local terms energy: -221.404395 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -660.618887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.618887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.618887 (E_RNA) where: Base-Base interactions energy: -453.429 where: short stacking energy: -190.086 Base-Backbone interact. energy: 1.226 local terms energy: -208.416291 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -53.921 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: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -699.589713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.589713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.589713 (E_RNA) where: Base-Base interactions energy: -482.834 where: short stacking energy: -213.121 Base-Backbone interact. energy: -2.550 local terms energy: -214.206032 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -656.226288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.226288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.226288 (E_RNA) where: Base-Base interactions energy: -458.683 where: short stacking energy: -180.089 Base-Backbone interact. energy: -2.348 local terms energy: -195.195833 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -606.997507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997507 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -183.291 Base-Backbone interact. energy: -0.604 local terms energy: -180.542076 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -528.124812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.124812 (E_RNA) where: Base-Base interactions energy: -352.628 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.669 local terms energy: -174.827703 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -32.262 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: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -543.332195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.332195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.332195 (E_RNA) where: Base-Base interactions energy: -364.772 where: short stacking energy: -174.930 Base-Backbone interact. energy: -0.413 local terms energy: -178.147887 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -466.125281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.125281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.125281 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -148.029 Base-Backbone interact. energy: 5.628 local terms energy: -148.743002 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -26.684 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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -408.093927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.093927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.093927 (E_RNA) where: Base-Base interactions energy: -268.194 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.903 local terms energy: -138.997452 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -412.033550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.033550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.033550 (E_RNA) where: Base-Base interactions energy: -274.118 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.550 local terms energy: -137.365529 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -722.396533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.396533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.396533 (E_RNA) where: Base-Base interactions energy: -505.175 where: short stacking energy: -222.677 Base-Backbone interact. energy: 0.929 local terms energy: -218.150175 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -709.668439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.668439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.668439 (E_RNA) where: Base-Base interactions energy: -502.159 where: short stacking energy: -230.232 Base-Backbone interact. energy: -1.270 local terms energy: -206.239174 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -67.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -635.101788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.101788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.101788 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -181.160 Base-Backbone interact. energy: -1.033 local terms energy: -192.640723 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -27.681 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -646.358816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.358816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.358816 (E_RNA) where: Base-Base interactions energy: -462.883 where: short stacking energy: -188.526 Base-Backbone interact. energy: -1.496 local terms energy: -181.980303 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.409 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -584.503002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.503002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503002 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.610 local terms energy: -167.588372 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -518.697938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.697938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.697938 (E_RNA) where: Base-Base interactions energy: -333.532 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.895 local terms energy: -184.270254 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -31.862 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -545.987964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.987964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.987964 (E_RNA) where: Base-Base interactions energy: -367.023 where: short stacking energy: -183.527 Base-Backbone interact. energy: -0.856 local terms energy: -178.108952 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -42.266 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: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -457.666747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.666747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.666747 (E_RNA) where: Base-Base interactions energy: -297.117 where: short stacking energy: -120.668 Base-Backbone interact. energy: -1.318 local terms energy: -159.231403 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -394.799670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.799670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.799670 (E_RNA) where: Base-Base interactions energy: -250.546 where: short stacking energy: -115.141 Base-Backbone interact. energy: -1.624 local terms energy: -142.629400 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -410.272932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.272932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.272932 (E_RNA) where: Base-Base interactions energy: -247.172 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.722 local terms energy: -162.378269 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -730.083455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.083455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.083455 (E_RNA) where: Base-Base interactions energy: -498.581 where: short stacking energy: -223.770 Base-Backbone interact. energy: -3.187 local terms energy: -228.315474 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -66.714 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: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -706.477629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.477629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.477629 (E_RNA) where: Base-Base interactions energy: -487.647 where: short stacking energy: -217.005 Base-Backbone interact. energy: -0.480 local terms energy: -218.350757 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -671.469975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.469975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.469975 (E_RNA) where: Base-Base interactions energy: -466.071 where: short stacking energy: -199.291 Base-Backbone interact. energy: -1.680 local terms energy: -203.718877 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -34.702 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: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -633.705274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.705274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.705274 (E_RNA) where: Base-Base interactions energy: -434.657 where: short stacking energy: -182.167 Base-Backbone interact. energy: -1.557 local terms energy: -197.491236 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -51.533 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -602.632937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.632937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632937 (E_RNA) where: Base-Base interactions energy: -420.526 where: short stacking energy: -172.321 Base-Backbone interact. energy: -1.259 local terms energy: -180.848670 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -506.851429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.851429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.851429 (E_RNA) where: Base-Base interactions energy: -326.073 where: short stacking energy: -151.411 Base-Backbone interact. energy: -1.802 local terms energy: -178.976237 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -554.955359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.955359 (E_RNA) where: Base-Base interactions energy: -369.407 where: short stacking energy: -169.204 Base-Backbone interact. energy: -1.843 local terms energy: -183.705309 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -35.836 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -445.270031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.270031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.270031 (E_RNA) where: Base-Base interactions energy: -297.928 where: short stacking energy: -135.789 Base-Backbone interact. energy: -1.096 local terms energy: -146.245989 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -456.374162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.374162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.374162 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -124.090 Base-Backbone interact. energy: 0.159 local terms energy: -146.815644 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -337.541004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.541004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.541004 (E_RNA) where: Base-Base interactions energy: -216.159 where: short stacking energy: -103.211 Base-Backbone interact. energy: 0.055 local terms energy: -121.436598 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -15.548 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: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -731.350954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.350954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.350954 (E_RNA) where: Base-Base interactions energy: -506.357 where: short stacking energy: -231.953 Base-Backbone interact. energy: -1.916 local terms energy: -223.077303 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -66.266 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: 491 Temperature: 0.950000 Total energy: -707.908897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.908897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.908897 (E_RNA) where: Base-Base interactions energy: -501.293 where: short stacking energy: -216.399 Base-Backbone interact. energy: -0.189 local terms energy: -206.427372 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -680.453971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.453971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.453971 (E_RNA) where: Base-Base interactions energy: -470.028 where: short stacking energy: -198.720 Base-Backbone interact. energy: -0.942 local terms energy: -209.484338 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -62.238 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -597.118192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118192 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -178.406 Base-Backbone interact. energy: -0.844 local terms energy: -182.633755 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -632.739225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.739225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.739225 (E_RNA) where: Base-Base interactions energy: -458.352 where: short stacking energy: -174.830 Base-Backbone interact. energy: -1.587 local terms energy: -172.800683 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -561.869311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.869311 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -174.368 Base-Backbone interact. energy: -1.007 local terms energy: -162.958074 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -491.698633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698633 (E_RNA) where: Base-Base interactions energy: -333.346 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.349 local terms energy: -158.003942 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -468.671356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.671356 (E_RNA) where: Base-Base interactions energy: -315.512 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.725 local terms energy: -152.434950 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -24.976 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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -465.898864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.898864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.898864 (E_RNA) where: Base-Base interactions energy: -312.430 where: short stacking energy: -140.825 Base-Backbone interact. energy: -2.220 local terms energy: -151.248670 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -337.388160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.388160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.388160 (E_RNA) where: Base-Base interactions energy: -198.900 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.529 local terms energy: -137.958409 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -735.054569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.054569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.054569 (E_RNA) where: Base-Base interactions energy: -522.498 where: short stacking energy: -233.177 Base-Backbone interact. energy: 0.669 local terms energy: -213.225151 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -66.440 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: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -701.887270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.887270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.887270 (E_RNA) where: Base-Base interactions energy: -489.924 where: short stacking energy: -212.693 Base-Backbone interact. energy: -0.693 local terms energy: -211.269515 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -683.965549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.965549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.965549 (E_RNA) where: Base-Base interactions energy: -479.235 where: short stacking energy: -206.890 Base-Backbone interact. energy: -1.693 local terms energy: -203.037695 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -631.332615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.332615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.332615 (E_RNA) where: Base-Base interactions energy: -439.745 where: short stacking energy: -177.626 Base-Backbone interact. energy: -1.224 local terms energy: -190.363409 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -42.237 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -622.422469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.422469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.422469 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.879 local terms energy: -186.305955 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -549.342432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342432 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -191.131 Base-Backbone interact. energy: -1.032 local terms energy: -156.181701 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -492.203223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.203223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.203223 (E_RNA) where: Base-Base interactions energy: -330.953 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.940 local terms energy: -160.310361 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -483.179722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.179722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.179722 (E_RNA) where: Base-Base interactions energy: -314.187 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.351 local terms energy: -168.641900 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -460.799555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.799555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.799555 (E_RNA) where: Base-Base interactions energy: -302.667 where: short stacking energy: -115.859 Base-Backbone interact. energy: -2.326 local terms energy: -155.806983 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -27.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -326.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.312519 (E_RNA) where: Base-Base interactions energy: -204.992 where: short stacking energy: -82.347 Base-Backbone interact. energy: 0.181 local terms energy: -121.501052 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -717.088893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.088893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.088893 (E_RNA) where: Base-Base interactions energy: -487.835 where: short stacking energy: -222.690 Base-Backbone interact. energy: 1.511 local terms energy: -230.764510 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -65.204 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: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -702.265093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.265093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.265093 (E_RNA) where: Base-Base interactions energy: -486.868 where: short stacking energy: -220.620 Base-Backbone interact. energy: -1.970 local terms energy: -213.426982 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -678.566026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.566026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.566026 (E_RNA) where: Base-Base interactions energy: -477.613 where: short stacking energy: -205.745 Base-Backbone interact. energy: -0.233 local terms energy: -200.719829 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -638.461169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.461169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.461169 (E_RNA) where: Base-Base interactions energy: -457.137 where: short stacking energy: -189.267 Base-Backbone interact. energy: -1.388 local terms energy: -179.936260 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -52.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -603.568456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568456 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -151.638 Base-Backbone interact. energy: -1.749 local terms energy: -191.989773 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -532.424017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.424017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.424017 (E_RNA) where: Base-Base interactions energy: -357.568 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.556 local terms energy: -174.299947 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -479.982261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.982261 (E_RNA) where: Base-Base interactions energy: -312.893 where: short stacking energy: -124.496 Base-Backbone interact. energy: -1.065 local terms energy: -166.024641 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -26.248 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -471.247800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.247800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.247800 (E_RNA) where: Base-Base interactions energy: -334.330 where: short stacking energy: -142.450 Base-Backbone interact. energy: 0.392 local terms energy: -137.310193 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -25.799 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: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -461.028245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.028245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.028245 (E_RNA) where: Base-Base interactions energy: -298.084 where: short stacking energy: -133.229 Base-Backbone interact. energy: -0.012 local terms energy: -162.932584 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -39.407 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: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -343.200539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.200539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.200539 (E_RNA) where: Base-Base interactions energy: -208.394 where: short stacking energy: -98.492 Base-Backbone interact. energy: -0.532 local terms energy: -134.275241 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -15.075 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: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -714.914033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.914033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.914033 (E_RNA) where: Base-Base interactions energy: -496.445 where: short stacking energy: -216.193 Base-Backbone interact. energy: -1.420 local terms energy: -217.048287 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -704.909864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.909864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.909864 (E_RNA) where: Base-Base interactions energy: -483.724 where: short stacking energy: -210.311 Base-Backbone interact. energy: -0.601 local terms energy: -220.585465 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -691.751070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.751070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.751070 (E_RNA) where: Base-Base interactions energy: -492.523 where: short stacking energy: -209.532 Base-Backbone interact. energy: -0.459 local terms energy: -198.768281 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -641.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.100411 (E_RNA) where: Base-Base interactions energy: -458.287 where: short stacking energy: -189.069 Base-Backbone interact. energy: -1.810 local terms energy: -181.003616 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -630.518573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.518573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.518573 (E_RNA) where: Base-Base interactions energy: -450.008 where: short stacking energy: -180.956 Base-Backbone interact. energy: -2.415 local terms energy: -178.095093 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -508.921776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.921776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.921776 (E_RNA) where: Base-Base interactions energy: -324.276 where: short stacking energy: -138.324 Base-Backbone interact. energy: -1.501 local terms energy: -183.144809 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -41.871 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: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -478.498027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.498027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.498027 (E_RNA) where: Base-Base interactions energy: -319.053 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.761 local terms energy: -158.684149 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -456.223260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.223260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.223260 (E_RNA) where: Base-Base interactions energy: -300.392 where: short stacking energy: -136.049 Base-Backbone interact. energy: 6.270 local terms energy: -162.101461 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -24.154 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: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -455.650209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.650209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.650209 (E_RNA) where: Base-Base interactions energy: -306.211 where: short stacking energy: -138.908 Base-Backbone interact. energy: -0.762 local terms energy: -148.677395 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -34.544 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: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -287.852938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.852938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.852938 (E_RNA) where: Base-Base interactions energy: -164.100 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.812 local terms energy: -122.940962 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -19.314 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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -726.605141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.605141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.605141 (E_RNA) where: Base-Base interactions energy: -495.733 where: short stacking energy: -222.377 Base-Backbone interact. energy: -1.191 local terms energy: -229.681110 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -716.532436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.532436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.532436 (E_RNA) where: Base-Base interactions energy: -491.525 where: short stacking energy: -205.535 Base-Backbone interact. energy: -1.373 local terms energy: -223.633537 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -673.609161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.609161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.609161 (E_RNA) where: Base-Base interactions energy: -481.995 where: short stacking energy: -200.128 Base-Backbone interact. energy: 0.682 local terms energy: -192.295734 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -640.673211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.673211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.673211 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -187.285 Base-Backbone interact. energy: -2.901 local terms energy: -186.486514 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -51.154 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -611.840258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.840258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.840258 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -179.658 Base-Backbone interact. energy: -1.549 local terms energy: -187.699495 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -48.722 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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -491.663987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.663987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.663987 (E_RNA) where: Base-Base interactions energy: -330.569 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.567 local terms energy: -160.527874 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -522.278047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.278047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278047 (E_RNA) where: Base-Base interactions energy: -353.293 where: short stacking energy: -151.650 Base-Backbone interact. energy: 0.169 local terms energy: -169.154185 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -30.754 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: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -456.484309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.484309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.484309 (E_RNA) where: Base-Base interactions energy: -314.852 where: short stacking energy: -139.507 Base-Backbone interact. energy: 0.591 local terms energy: -142.223932 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -453.365204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.365204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.365204 (E_RNA) where: Base-Base interactions energy: -298.677 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.700 local terms energy: -153.988313 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -26.103 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: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -271.373569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.373569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.373569 (E_RNA) where: Base-Base interactions energy: -141.965 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.954 local terms energy: -128.453778 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -3.472 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: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -733.070952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.070952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.070952 (E_RNA) where: Base-Base interactions energy: -510.321 where: short stacking energy: -216.632 Base-Backbone interact. energy: -0.518 local terms energy: -222.231840 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -719.642531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.642531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.642531 (E_RNA) where: Base-Base interactions energy: -505.083 where: short stacking energy: -225.399 Base-Backbone interact. energy: 0.170 local terms energy: -214.729603 where: bonds (distance) C4'-P energy: -41.140 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -62.489 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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -703.928577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.928577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.928577 (E_RNA) where: Base-Base interactions energy: -497.209 where: short stacking energy: -207.263 Base-Backbone interact. energy: -0.186 local terms energy: -206.533694 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -56.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -648.071198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.071198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.071198 (E_RNA) where: Base-Base interactions energy: -450.725 where: short stacking energy: -176.330 Base-Backbone interact. energy: -1.275 local terms energy: -196.071506 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -50.338 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -610.635834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.635834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635834 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -178.407 Base-Backbone interact. energy: -2.445 local terms energy: -175.234653 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -19.851 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -509.901724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901724 (E_RNA) where: Base-Base interactions energy: -348.430 where: short stacking energy: -154.944 Base-Backbone interact. energy: 1.200 local terms energy: -162.671311 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -36.175 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: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -522.262023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.262023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.262023 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.595 local terms energy: -177.057649 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -485.068340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.068340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.068340 (E_RNA) where: Base-Base interactions energy: -325.971 where: short stacking energy: -153.649 Base-Backbone interact. energy: 0.135 local terms energy: -159.232253 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -24.476 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -455.586260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.586260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.586260 (E_RNA) where: Base-Base interactions energy: -296.510 where: short stacking energy: -132.014 Base-Backbone interact. energy: 0.867 local terms energy: -159.943194 where: bonds (distance) C4'-P energy: -36.302 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -36.616 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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -296.826448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.826448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.826448 (E_RNA) where: Base-Base interactions energy: -162.542 where: short stacking energy: -83.836 Base-Backbone interact. energy: -0.902 local terms energy: -133.382429 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -728.794748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.794748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.794748 (E_RNA) where: Base-Base interactions energy: -495.141 where: short stacking energy: -212.695 Base-Backbone interact. energy: -1.657 local terms energy: -231.997049 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -63.140 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -721.430443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.430443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.430443 (E_RNA) where: Base-Base interactions energy: -494.131 where: short stacking energy: -220.323 Base-Backbone interact. energy: -1.792 local terms energy: -225.508046 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -64.102 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: 497 Temperature: 1.000000 Total energy: -706.299678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.299678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.299678 (E_RNA) where: Base-Base interactions energy: -497.235 where: short stacking energy: -208.718 Base-Backbone interact. energy: -3.873 local terms energy: -205.191615 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -640.549396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.549396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.549396 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -190.665 Base-Backbone interact. energy: -0.870 local terms energy: -197.046872 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -26.791 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -617.509794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.509794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.509794 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -173.313 Base-Backbone interact. energy: 0.391 local terms energy: -189.854037 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -28.693 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: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -586.326617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.326617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326617 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -170.296 Base-Backbone interact. energy: -1.120 local terms energy: -183.709221 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -489.765514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.765514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.765514 (E_RNA) where: Base-Base interactions energy: -324.501 where: short stacking energy: -152.175 Base-Backbone interact. energy: 0.263 local terms energy: -165.527564 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -497.591987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.591987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.591987 (E_RNA) where: Base-Base interactions energy: -351.708 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.654 local terms energy: -145.229829 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -440.930004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.930004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.930004 (E_RNA) where: Base-Base interactions energy: -281.841 where: short stacking energy: -120.136 Base-Backbone interact. energy: -1.524 local terms energy: -157.565443 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -31.395 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: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -303.039013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.039013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.039013 (E_RNA) where: Base-Base interactions energy: -174.797 where: short stacking energy: -91.996 Base-Backbone interact. energy: 1.670 local terms energy: -129.912172 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -7.808 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: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -727.837149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.837149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.837149 (E_RNA) where: Base-Base interactions energy: -504.569 where: short stacking energy: -226.843 Base-Backbone interact. energy: 0.663 local terms energy: -223.930641 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -64.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -715.546577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.546577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.546577 (E_RNA) where: Base-Base interactions energy: -514.615 where: short stacking energy: -219.259 Base-Backbone interact. energy: -0.070 local terms energy: -200.861879 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -57.927 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: 498 Temperature: 1.000000 Total energy: -699.392562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.392562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.392562 (E_RNA) where: Base-Base interactions energy: -495.905 where: short stacking energy: -203.977 Base-Backbone interact. energy: 1.894 local terms energy: -205.381974 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -51.530 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -655.944179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.944179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.944179 (E_RNA) where: Base-Base interactions energy: -453.074 where: short stacking energy: -188.961 Base-Backbone interact. energy: -0.695 local terms energy: -202.174412 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.157 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: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -618.454391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.454391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.454391 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -172.377 Base-Backbone interact. energy: -1.372 local terms energy: -178.286941 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -39.103 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: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -579.930584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930584 (E_RNA) where: Base-Base interactions energy: -395.248 where: short stacking energy: -178.993 Base-Backbone interact. energy: 1.521 local terms energy: -186.203842 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -466.375435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.375435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.375435 (E_RNA) where: Base-Base interactions energy: -303.920 where: short stacking energy: -130.486 Base-Backbone interact. energy: -1.478 local terms energy: -160.977448 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -462.272960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.272960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.272960 (E_RNA) where: Base-Base interactions energy: -318.653 where: short stacking energy: -126.849 Base-Backbone interact. energy: -0.865 local terms energy: -142.755760 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -26.130 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: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -427.612277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.612277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.612277 (E_RNA) where: Base-Base interactions energy: -274.960 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.174 local terms energy: -152.477923 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -311.961065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.961065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.961065 (E_RNA) where: Base-Base interactions energy: -177.080 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.705 local terms energy: -134.175926 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -730.012091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.012091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.012091 (E_RNA) where: Base-Base interactions energy: -508.103 where: short stacking energy: -227.368 Base-Backbone interact. energy: -1.386 local terms energy: -220.523513 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -720.001664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.001664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.001664 (E_RNA) where: Base-Base interactions energy: -510.098 where: short stacking energy: -214.683 Base-Backbone interact. energy: -2.314 local terms energy: -207.589636 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -62.043 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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -703.347113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.347113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.347113 (E_RNA) where: Base-Base interactions energy: -489.780 where: short stacking energy: -199.486 Base-Backbone interact. energy: -0.709 local terms energy: -212.858596 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -643.143797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.143797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.143797 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -203.316 Base-Backbone interact. energy: -2.962 local terms energy: -192.620377 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -632.233594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.233594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.233594 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -183.034 Base-Backbone interact. energy: 1.079 local terms energy: -198.233204 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -583.150203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.150203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.150203 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -180.255 Base-Backbone interact. energy: 4.113 local terms energy: -175.418291 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -486.587950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.587950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.587950 (E_RNA) where: Base-Base interactions energy: -309.384 where: short stacking energy: -146.136 Base-Backbone interact. energy: -1.172 local terms energy: -176.032428 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -29.513 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: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -464.648859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.648859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.648859 (E_RNA) where: Base-Base interactions energy: -310.698 where: short stacking energy: -136.492 Base-Backbone interact. energy: -1.014 local terms energy: -152.937478 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -14.687 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: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -431.208518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.208518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.208518 (E_RNA) where: Base-Base interactions energy: -272.381 where: short stacking energy: -120.064 Base-Backbone interact. energy: -1.067 local terms energy: -157.760012 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -312.436638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.436638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.436638 (E_RNA) where: Base-Base interactions energy: -169.643 where: short stacking energy: -86.023 Base-Backbone interact. energy: 3.536 local terms energy: -146.329696 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -733.726955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.726955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.726955 (E_RNA) where: Base-Base interactions energy: -504.121 where: short stacking energy: -223.330 Base-Backbone interact. energy: -1.575 local terms energy: -228.030407 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -64.362 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -718.509026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.509026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.509026 (E_RNA) where: Base-Base interactions energy: -493.191 where: short stacking energy: -220.401 Base-Backbone interact. energy: -3.816 local terms energy: -221.502915 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -68.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -678.062287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.062287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.062287 (E_RNA) where: Base-Base interactions energy: -480.160 where: short stacking energy: -192.483 Base-Backbone interact. energy: 0.559 local terms energy: -198.461351 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -659.951209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.951209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.951209 (E_RNA) where: Base-Base interactions energy: -456.475 where: short stacking energy: -197.565 Base-Backbone interact. energy: -1.436 local terms energy: -202.040049 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -648.224855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.224855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.224855 (E_RNA) where: Base-Base interactions energy: -456.289 where: short stacking energy: -187.919 Base-Backbone interact. energy: -2.592 local terms energy: -189.343898 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -571.961209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.961209 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -169.282 Base-Backbone interact. energy: -1.196 local terms energy: -171.496616 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -42.203 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: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -494.963311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.963311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963311 (E_RNA) where: Base-Base interactions energy: -329.301 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.614 local terms energy: -165.048323 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -460.260015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.260015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.260015 (E_RNA) where: Base-Base interactions energy: -309.251 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.772 local terms energy: -150.236908 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -35.398 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -458.083766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.083766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.083766 (E_RNA) where: Base-Base interactions energy: -301.796 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.382 local terms energy: -155.905740 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -30.845 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: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -310.993530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.993530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.993530 (E_RNA) where: Base-Base interactions energy: -182.964 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.512 local terms energy: -127.517599 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -710.016807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.016807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.016807 (E_RNA) where: Base-Base interactions energy: -503.741 where: short stacking energy: -202.540 Base-Backbone interact. energy: -0.054 local terms energy: -206.222213 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -709.138433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.138433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.138433 (E_RNA) where: Base-Base interactions energy: -493.780 where: short stacking energy: -199.600 Base-Backbone interact. energy: -0.805 local terms energy: -214.553547 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -687.254558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.254558 (E_RNA) where: Base-Base interactions energy: -493.367 where: short stacking energy: -212.953 Base-Backbone interact. energy: 0.513 local terms energy: -194.400224 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -639.760303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.760303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.760303 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -189.099 Base-Backbone interact. energy: -1.148 local terms energy: -195.652959 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -54.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -624.972127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.972127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.972127 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -194.685 Base-Backbone interact. energy: -1.906 local terms energy: -183.033243 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.954 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: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -519.037206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.037206 (E_RNA) where: Base-Base interactions energy: -347.286 where: short stacking energy: -142.323 Base-Backbone interact. energy: -0.174 local terms energy: -171.577331 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -491.546511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.546511 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -145.071 Base-Backbone interact. energy: 1.743 local terms energy: -163.305444 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -36.478 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: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -475.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.680555 (E_RNA) where: Base-Base interactions energy: -317.533 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.428 local terms energy: -157.719798 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -458.942711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.942711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.942711 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -138.422 Base-Backbone interact. energy: -0.514 local terms energy: -164.633007 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -304.342973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.342973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.342973 (E_RNA) where: Base-Base interactions energy: -170.265 where: short stacking energy: -87.407 Base-Backbone interact. energy: 3.964 local terms energy: -138.041963 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -9.134 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 46903170 moves confirmed later: 55163809 all moves confirmed: 102066979 percent of confirmed moves: 12.758372 current total energy: -670.556011 recalc. total energy: -670.556011 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 28115585 moves confirmed later: 30360439 all moves confirmed: 58476024 percent of confirmed moves: 7.309503 current total energy: -639.190570 recalc. total energy: -639.190570 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 30990764 moves confirmed later: 34178127 all moves confirmed: 65168891 percent of confirmed moves: 8.146111 current total energy: -614.576563 recalc. total energy: -614.576563 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 37013333 moves confirmed later: 41748032 all moves confirmed: 78761365 percent of confirmed moves: 9.845171 current total energy: -607.415814 recalc. total energy: -607.415814 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 43225378 moves confirmed later: 50185209 all moves confirmed: 93410587 percent of confirmed moves: 11.676323 current total energy: -560.868569 recalc. total energy: -560.868569 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 36191364 moves confirmed later: 40725790 all moves confirmed: 76917154 percent of confirmed moves: 9.614644 current total energy: -484.804424 recalc. total energy: -484.804424 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 50179640 moves confirmed later: 59524945 all moves confirmed: 109704585 percent of confirmed moves: 13.713073 current total energy: -398.574575 recalc. total energy: -398.574575 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 41784158 moves confirmed later: 48645486 all moves confirmed: 90429644 percent of confirmed moves: 11.303705 current total energy: -372.016413 recalc. total energy: -372.016413 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 42971283 moves confirmed later: 50019301 all moves confirmed: 92990584 percent of confirmed moves: 11.623823 current total energy: -388.599398 recalc. total energy: -388.599398 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 39818116 moves confirmed later: 45621686 all moves confirmed: 85439802 percent of confirmed moves: 10.679975 current total energy: -185.041568 recalc. total energy: -185.041568 out arg RESULTS//1/repRP14-91122f4b_01 Time of doing 8000000 iterations: 7882.133 seconds